element(s): ['S'] AFLOW prototype label: A_oF128_70_4h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['34.1558', '0.95993067', '0.076247665', '0.2212178', '0.49993077', '0.25081987', '0.84636838', '0.4301017', '0.37385657', '0.75117391', '0.095226175', '0.62185584', '0.90365716', '0.071684784', '0.37596804'] Parameter values for parameter set 1: ['25.0129', '0.49370125', '0.38439765', '0.54949586', '0.70629971', '0.10332613', '0.92503906', '0.78913871', '0.5354127', '0.99559664', '0.73680854', '0.44552468', '0.8699365', '0.66513164', '0.53185615'] Parameter values for parameter set 2: ['25.4018', '0.50089364', '0.39427127', '0.0486802', '0.70393681', '0.60344926', '0.92619683', '0.78476999', '0.53454426', '0.99610122', '0.73442503', '0.45067305', '0.8730938', '0.6621998', '0.53407615'] Parameter values for parameter set 3: ['31.043', '0.50279612', '0.057210965', '0.84361895', '0.31255776', '0.90037401', '0.21905628', '0.31240393', '0.45268347', '0.21883364', '0.68743658', '0.069979233', '0.093444906', '0.31210375', '0.73032021'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]] spacegroup = 70 cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]] ========================================= Step Time Energy fmax BFGS: 0 12:58:44 108.947900 7.125329 BFGS: 1 12:58:44 73.083125 5.140676 BFGS: 2 12:58:44 46.882025 3.737514 BFGS: 3 12:58:44 27.983614 2.727395 BFGS: 4 12:58:45 14.449635 1.988515 BFGS: 5 12:58:45 4.876145 1.717646 BFGS: 6 12:58:45 -0.985076 1.710353 BFGS: 7 12:58:45 -4.663009 1.709190 BFGS: 8 12:58:45 -7.054000 1.711695 BFGS: 9 12:58:46 -8.657148 1.716221 BFGS: 10 12:58:46 -9.767638 1.721657 BFGS: 11 12:58:46 -10.566792 1.727270 BFGS: 12 12:58:46 -11.168368 1.732606 BFGS: 13 12:58:46 -11.644335 1.737409 BFGS: 14 12:58:47 -12.040173 1.741559 BFGS: 15 12:58:47 -12.384455 1.745017 BFGS: 16 12:58:47 -12.695006 1.747791 BFGS: 17 12:58:47 -12.982902 1.749909 BFGS: 18 12:58:48 -13.255008 1.751407 BFGS: 19 12:58:48 -13.515590 1.752323 BFGS: 20 12:58:48 -13.767302 1.752695 BFGS: 21 12:58:48 -14.011801 1.752563 BFGS: 22 12:58:48 -14.250128 1.751970 BFGS: 23 12:58:49 -14.482944 1.750961 BFGS: 24 12:58:49 -14.710673 1.749582 BFGS: 25 12:58:49 -14.933592 1.747879 BFGS: 26 12:58:49 -15.151884 1.745894 BFGS: 27 12:58:50 -15.365673 1.743661 BFGS: 28 12:58:50 -15.575040 1.741210 BFGS: 29 12:58:50 -15.780038 1.738562 BFGS: 30 12:58:51 -15.980704 1.735731 BFGS: 31 12:58:51 -16.177064 1.732730 BFGS: 32 12:58:51 -16.369146 1.729567 BFGS: 33 12:58:52 -16.556981 1.726252 BFGS: 34 12:58:52 -16.740609 1.722791 BFGS: 35 12:58:52 -16.920079 1.719193 BFGS: 36 12:58:52 -17.095456 1.715464 BFGS: 37 12:58:53 -17.266811 1.711610 BFGS: 38 12:58:53 -17.434233 1.707637 BFGS: 39 12:58:53 -17.597818 1.703551 BFGS: 40 12:58:53 -17.757675 1.699358 BFGS: 41 12:58:54 -17.913923 1.695062 BFGS: 42 12:58:54 -18.066688 1.690667 BFGS: 43 12:58:54 -18.216102 1.686179 BFGS: 44 12:58:54 -18.362305 1.681602 BFGS: 45 12:58:55 -18.505441 1.676939 BFGS: 46 12:58:55 -18.645655 1.672195 BFGS: 47 12:58:55 -18.783096 1.667373 BFGS: 48 12:58:56 -18.917912 1.662476 BFGS: 49 12:58:56 -19.050253 1.657509 BFGS: 50 12:58:56 -19.180265 1.652475 BFGS: 51 12:58:56 -19.308094 1.647376 BFGS: 52 12:58:56 -19.433880 1.642216 BFGS: 53 12:58:56 -19.557763 1.636999 BFGS: 54 12:58:57 -19.679875 1.631727 BFGS: 55 12:58:57 -19.800346 1.626403 BFGS: 56 12:58:57 -19.919300 1.621031 BFGS: 57 12:58:57 -20.036852 1.615613 BFGS: 58 12:58:57 -20.153116 1.610152 BFGS: 59 12:58:58 -20.268197 1.604651 BFGS: 60 12:58:58 -20.382194 1.599112 BFGS: 61 12:58:58 -20.495199 1.593539 BFGS: 62 12:58:58 -20.607299 1.587934 BFGS: 63 12:58:58 -20.718574 1.582299 BFGS: 64 12:58:58 -20.829099 1.576638 BFGS: 65 12:58:59 -20.938942 1.570952 BFGS: 66 12:58:59 -21.048164 1.565244 BFGS: 67 12:58:59 -21.156824 1.559516 BFGS: 68 12:58:59 -21.264973 1.553770 BFGS: 69 12:58:59 -21.372658 1.548010 BFGS: 70 12:59:00 -21.479921 1.542236 BFGS: 71 12:59:00 -21.586800 1.536450 BFGS: 72 12:59:00 -21.693328 1.530656 BFGS: 73 12:59:00 -21.799537 1.524853 BFGS: 74 12:59:01 -21.905452 1.519045 BFGS: 75 12:59:01 -22.011096 1.513234 BFGS: 76 12:59:01 -22.116489 1.507419 BFGS: 77 12:59:01 -22.221648 1.501604 BFGS: 78 12:59:01 -22.326589 1.495790 BFGS: 79 12:59:02 -22.431323 1.489978 BFGS: 80 12:59:02 -22.535860 1.484170 BFGS: 81 12:59:02 -22.640208 1.478367 BFGS: 82 12:59:03 -22.744373 1.472571 BFGS: 83 12:59:03 -22.848359 1.466783 BFGS: 84 12:59:03 -22.952170 1.461003 BFGS: 85 12:59:03 -23.055806 1.455235 BFGS: 86 12:59:03 -23.159269 1.449478 BFGS: 87 12:59:04 -23.262556 1.443734 BFGS: 88 12:59:04 -23.365666 1.438005 BFGS: 89 12:59:04 -23.468596 1.432291 BFGS: 90 12:59:04 -23.571342 1.426594 BFGS: 91 12:59:04 -23.673899 1.420915 BFGS: 92 12:59:05 -23.776263 1.415254 BFGS: 93 12:59:05 -23.878427 1.409614 BFGS: 94 12:59:05 -23.980385 1.403995 BFGS: 95 12:59:05 -24.082131 1.398398 BFGS: 96 12:59:05 -24.183657 1.392823 BFGS: 97 12:59:06 -24.284956 1.387272 BFGS: 98 12:59:06 -24.386020 1.381746 BFGS: 99 12:59:06 -24.486840 1.376245 BFGS: 100 12:59:06 -24.587409 1.370770 BFGS: 101 12:59:07 -24.687717 1.365320 BFGS: 102 12:59:07 -24.787756 1.359898 BFGS: 103 12:59:07 -24.887518 1.354502 BFGS: 104 12:59:07 -24.986992 1.349133 BFGS: 105 12:59:07 -25.086169 1.343792 BFGS: 106 12:59:08 -25.185040 1.338478 BFGS: 107 12:59:08 -25.283596 1.333191 BFGS: 108 12:59:08 -25.381825 1.327931 BFGS: 109 12:59:08 -25.479718 1.322699 BFGS: 110 12:59:08 -25.577266 1.317494 BFGS: 111 12:59:09 -25.674457 1.312316 BFGS: 112 12:59:09 -25.771282 1.307165 BFGS: 113 12:59:09 -25.867729 1.302040 BFGS: 114 12:59:09 -25.963790 1.296941 BFGS: 115 12:59:09 -26.059453 1.291869 BFGS: 116 12:59:09 -26.154709 1.286821 BFGS: 117 12:59:10 -26.249545 1.281799 BFGS: 118 12:59:10 -26.343954 1.276802 BFGS: 119 12:59:10 -26.437923 1.271828 BFGS: 120 12:59:10 -26.531444 1.266879 BFGS: 121 12:59:10 -26.624506 1.261953 BFGS: 122 12:59:10 -26.717099 1.257050 BFGS: 123 12:59:11 -26.809214 1.252170 BFGS: 124 12:59:11 -26.900842 1.247311 BFGS: 125 12:59:11 -26.991973 1.242474 BFGS: 126 12:59:11 -27.082598 1.237657 BFGS: 127 12:59:11 -27.172710 1.232861 BFGS: 128 12:59:12 -27.262299 1.228084 BFGS: 129 12:59:12 -27.351357 1.223327 BFGS: 130 12:59:12 -27.439878 1.218589 BFGS: 131 12:59:12 -27.527854 1.213868 BFGS: 132 12:59:12 -27.615278 1.209165 BFGS: 133 12:59:13 -27.702144 1.204478 BFGS: 134 12:59:13 -27.788446 1.199809 BFGS: 135 12:59:13 -27.874179 1.195154 BFGS: 136 12:59:13 -27.959337 1.190515 BFGS: 137 12:59:14 -28.043916 1.185891 BFGS: 138 12:59:14 -28.127913 1.181281 BFGS: 139 12:59:14 -28.211323 1.176684 BFGS: 140 12:59:14 -28.294145 1.172100 BFGS: 141 12:59:15 -28.376375 1.167528 BFGS: 142 12:59:15 -28.458012 1.162969 BFGS: 143 12:59:15 -28.539054 1.158421 BFGS: 144 12:59:15 -28.619502 1.153884 BFGS: 145 12:59:16 -28.699354 1.149357 BFGS: 146 12:59:16 -28.778611 1.144840 BFGS: 147 12:59:16 -28.857275 1.140333 BFGS: 148 12:59:16 -28.935346 1.135834 BFGS: 149 12:59:17 -29.012826 1.131344 BFGS: 150 12:59:17 -29.089719 1.126863 BFGS: 151 12:59:17 -29.166027 1.122389 BFGS: 152 12:59:17 -29.241754 1.117922 BFGS: 153 12:59:17 -29.316904 1.113463 BFGS: 154 12:59:18 -29.391481 1.109010 BFGS: 155 12:59:18 -29.465490 1.104564 BFGS: 156 12:59:18 -29.538938 1.100123 BFGS: 157 12:59:18 -29.611829 1.095688 BFGS: 158 12:59:18 -29.684171 1.091259 BFGS: 159 12:59:18 -29.755969 1.086834 BFGS: 160 12:59:19 -29.827230 1.082415 BFGS: 161 12:59:19 -29.897963 1.078000 BFGS: 162 12:59:19 -29.968174 1.073590 BFGS: 163 12:59:19 -30.037872 1.069184 BFGS: 164 12:59:19 -30.107064 1.064782 BFGS: 165 12:59:19 -30.175759 1.060384 BFGS: 166 12:59:19 -30.243966 1.055989 BFGS: 167 12:59:20 -30.311694 1.051598 BFGS: 168 12:59:20 -30.378951 1.047211 BFGS: 169 12:59:20 -30.445746 1.042827 BFGS: 170 12:59:20 -30.512089 1.038446 BFGS: 171 12:59:20 -30.577990 1.034068 BFGS: 172 12:59:20 -30.643456 1.029693 BFGS: 173 12:59:21 -30.708498 1.025322 BFGS: 174 12:59:21 -30.773125 1.020953 BFGS: 175 12:59:21 -30.837347 1.016587 BFGS: 176 12:59:21 -30.901173 1.012224 BFGS: 177 12:59:21 -30.964611 1.007864 BFGS: 178 12:59:21 -31.027672 1.003507 BFGS: 179 12:59:22 -31.090365 0.999153 BFGS: 180 12:59:22 -31.152699 0.994802 BFGS: 181 12:59:22 -31.214682 0.990453 BFGS: 182 12:59:22 -31.276324 0.986108 BFGS: 183 12:59:22 -31.337633 0.981765 BFGS: 184 12:59:23 -31.398618 0.977426 BFGS: 185 12:59:23 -31.459287 0.973089 BFGS: 186 12:59:23 -31.519648 0.968756 BFGS: 187 12:59:23 -31.579711 0.964426 BFGS: 188 12:59:23 -31.639481 0.960099 BFGS: 189 12:59:23 -31.698968 0.955776 BFGS: 190 12:59:24 -31.758179 0.951456 BFGS: 191 12:59:24 -31.817120 0.947139 BFGS: 192 12:59:24 -31.875800 0.942826 BFGS: 193 12:59:24 -31.934224 0.938517 BFGS: 194 12:59:25 -31.992400 0.934211 BFGS: 195 12:59:25 -32.050334 0.929910 BFGS: 196 12:59:25 -32.108032 0.925612 BFGS: 197 12:59:25 -32.165500 0.921319 BFGS: 198 12:59:25 -32.222744 0.917029 BFGS: 199 12:59:26 -32.279769 0.912744 BFGS: 200 12:59:26 -32.336581 0.908464 BFGS: 201 12:59:26 -32.393185 0.904188 BFGS: 202 12:59:26 -32.449586 0.899917 BFGS: 203 12:59:26 -32.505788 0.895651 BFGS: 204 12:59:27 -32.561796 0.891390 BFGS: 205 12:59:27 -32.617615 0.887135 BFGS: 206 12:59:27 -32.673247 0.882884 BFGS: 207 12:59:27 -32.728698 0.878640 BFGS: 208 12:59:28 -32.783970 0.874400 BFGS: 209 12:59:28 -32.839068 0.870167 BFGS: 210 12:59:28 -32.893994 0.865940 BFGS: 211 12:59:28 -32.948751 0.861719 BFGS: 212 12:59:28 -33.003343 0.857504 BFGS: 213 12:59:29 -33.057772 0.853297 BFGS: 214 12:59:29 -33.112041 0.849095 BFGS: 215 12:59:29 -33.166151 0.844901 BFGS: 216 12:59:29 -33.220106 0.840715 BFGS: 217 12:59:30 -33.273907 0.836535 BFGS: 218 12:59:30 -33.327556 0.832363 BFGS: 219 12:59:30 -33.381055 0.828199 BFGS: 220 12:59:30 -33.434404 0.824044 BFGS: 221 12:59:30 -33.487607 0.819896 BFGS: 222 12:59:31 -33.540663 0.815757 BFGS: 223 12:59:31 -33.593575 0.811627 BFGS: 224 12:59:31 -33.646342 0.807506 BFGS: 225 12:59:31 -33.698967 0.803394 BFGS: 226 12:59:32 -33.751448 0.799291 BFGS: 227 12:59:32 -33.803788 0.795199 BFGS: 228 12:59:32 -33.855987 0.791116 BFGS: 229 12:59:32 -33.908044 0.787043 BFGS: 230 12:59:33 -33.959960 0.782981 BFGS: 231 12:59:33 -34.011736 0.778930 BFGS: 232 12:59:33 -34.063370 0.774890 BFGS: 233 12:59:33 -34.114864 0.770861 BFGS: 234 12:59:33 -34.166216 0.766843 BFGS: 235 12:59:34 -34.217427 0.762837 BFGS: 236 12:59:34 -34.268495 0.758843 BFGS: 237 12:59:34 -34.319421 0.754861 BFGS: 238 12:59:34 -34.370204 0.750892 BFGS: 239 12:59:35 -34.420843 0.746935 BFGS: 240 12:59:35 -34.471337 0.742991 BFGS: 241 12:59:35 -34.521686 0.739060 BFGS: 242 12:59:35 -34.571888 0.735143 BFGS: 243 12:59:36 -34.621942 0.731239 BFGS: 244 12:59:36 -34.671847 0.727348 BFGS: 245 12:59:36 -34.721603 0.723472 BFGS: 246 12:59:36 -34.771206 0.719609 BFGS: 247 12:59:37 -34.820657 0.715761 BFGS: 248 12:59:37 -34.869954 0.711927 BFGS: 249 12:59:37 -34.919095 0.708108 BFGS: 250 12:59:37 -34.968078 0.704304 BFGS: 251 12:59:38 -35.016903 0.700514 BFGS: 252 12:59:38 -35.065566 0.696740 BFGS: 253 12:59:38 -35.114067 0.692980 BFGS: 254 12:59:39 -35.162403 0.689236 BFGS: 255 12:59:39 -35.210573 0.685508 BFGS: 256 12:59:39 -35.258575 0.681794 BFGS: 257 12:59:39 -35.306406 0.678096 BFGS: 258 12:59:40 -35.354065 0.674414 BFGS: 259 12:59:40 -35.401549 0.670748 BFGS: 260 12:59:40 -35.448857 0.667097 BFGS: 261 12:59:40 -35.495985 0.663462 BFGS: 262 12:59:41 -35.542933 0.659843 BFGS: 263 12:59:41 -35.589697 0.656239 BFGS: 264 12:59:41 -35.636274 0.652651 BFGS: 265 12:59:41 -35.682664 0.649080 BFGS: 266 12:59:41 -35.728863 0.645524 BFGS: 267 12:59:42 -35.774869 0.641984 BFGS: 268 12:59:42 -35.820679 0.638459 BFGS: 269 12:59:42 -35.866292 0.634951 BFGS: 270 12:59:42 -35.911703 0.631458 BFGS: 271 12:59:42 -35.956912 0.627981 BFGS: 272 12:59:43 -36.001915 0.624519 BFGS: 273 12:59:43 -36.046710 0.621073 BFGS: 274 12:59:43 -36.091294 0.617642 BFGS: 275 12:59:43 -36.135664 0.614227 BFGS: 276 12:59:43 -36.179819 0.610827 BFGS: 277 12:59:44 -36.223755 0.607443 BFGS: 278 12:59:44 -36.267469 0.604073 BFGS: 279 12:59:44 -36.310960 0.600719 BFGS: 280 12:59:44 -36.354225 0.597380 BFGS: 281 12:59:44 -36.397260 0.594055 BFGS: 282 12:59:44 -36.440064 0.590745 BFGS: 283 12:59:45 -36.482633 0.587449 BFGS: 284 12:59:45 -36.524966 0.584168 BFGS: 285 12:59:45 -36.567060 0.580902 BFGS: 286 12:59:45 -36.608911 0.577649 BFGS: 287 12:59:45 -36.650519 0.574410 BFGS: 288 12:59:46 -36.691880 0.571186 BFGS: 289 12:59:46 -36.732991 0.567975 BFGS: 290 12:59:46 -36.773851 0.564777 BFGS: 291 12:59:46 -36.814457 0.561593 BFGS: 292 12:59:47 -36.854807 0.558422 BFGS: 293 12:59:47 -36.894898 0.555264 BFGS: 294 12:59:47 -36.934728 0.552119 BFGS: 295 12:59:47 -36.974295 0.548987 BFGS: 296 12:59:47 -37.013597 0.545867 BFGS: 297 12:59:47 -37.052632 0.542759 BFGS: 298 12:59:48 -37.091398 0.539664 BFGS: 299 12:59:48 -37.129892 0.536580 BFGS: 300 12:59:48 -37.168113 0.533508 BFGS: 301 12:59:48 -37.206058 0.530448 BFGS: 302 12:59:48 -37.243727 0.527399 BFGS: 303 12:59:49 -37.281117 0.524361 BFGS: 304 12:59:49 -37.318226 0.521334 BFGS: 305 12:59:49 -37.355054 0.518318 BFGS: 306 12:59:49 -37.391598 0.515312 BFGS: 307 12:59:50 -37.427857 0.512317 BFGS: 308 12:59:50 -37.463829 0.509332 BFGS: 309 12:59:50 -37.499513 0.506357 BFGS: 310 12:59:50 -37.534909 0.503391 BFGS: 311 12:59:51 -37.570014 0.500435 BFGS: 312 12:59:51 -37.604828 0.497488 BFGS: 313 12:59:51 -37.639349 0.494551 BFGS: 314 12:59:51 -37.673577 0.491622 BFGS: 315 12:59:51 -37.707511 0.488702 BFGS: 316 12:59:51 -37.741150 0.485791 BFGS: 317 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13:01:15 -42.066032 0.031158 BFGS: 726 13:01:16 -42.068699 0.030505 BFGS: 727 13:01:16 -42.071255 0.029825 BFGS: 728 13:01:16 -42.073701 0.029114 BFGS: 729 13:01:16 -42.076039 0.028372 BFGS: 730 13:01:16 -42.078269 0.027598 BFGS: 731 13:01:16 -42.080392 0.026788 BFGS: 732 13:01:17 -42.082410 0.025941 BFGS: 733 13:01:17 -42.084323 0.025055 BFGS: 734 13:01:17 -42.086130 0.024126 BFGS: 735 13:01:17 -42.087833 0.023151 BFGS: 736 13:01:17 -42.089431 0.022125 BFGS: 737 13:01:17 -42.090924 0.021042 BFGS: 738 13:01:18 -42.092312 0.019897 BFGS: 739 13:01:18 -42.093595 0.018680 BFGS: 740 13:01:18 -42.094773 0.017379 BFGS: 741 13:01:18 -42.095845 0.015977 BFGS: 742 13:01:18 -42.096812 0.014450 BFGS: 743 13:01:18 -42.097676 0.012757 BFGS: 744 13:01:19 -42.098442 0.010823 BFGS: 745 13:01:19 -42.099127 0.009540 BFGS: 746 13:01:19 -42.099773 0.010796 BFGS: 747 13:01:19 -42.100276 0.010812 BFGS: 748 13:01:19 -42.101048 0.009898 BFGS: 749 13:01:20 -42.101589 0.008716 BFGS: 750 13:01:20 -42.101969 0.007492 BFGS: 751 13:01:20 -42.102233 0.006232 BFGS: 752 13:01:20 -42.102400 0.004932 BFGS: 753 13:01:20 -42.102491 0.004895 BFGS: 754 13:01:20 -42.102535 0.004921 BFGS: 755 13:01:21 -42.102637 0.004310 BFGS: 756 13:01:21 -42.102746 0.004792 BFGS: 757 13:01:21 -42.102814 0.005337 BFGS: 758 13:01:21 -42.102833 0.005356 BFGS: 759 13:01:21 -42.102839 0.005262 BFGS: 760 13:01:21 -42.102850 0.005119 BFGS: 761 13:01:21 -42.102870 0.004922 BFGS: 762 13:01:22 -42.102896 0.004772 BFGS: 763 13:01:22 -42.102914 0.004800 BFGS: 764 13:01:22 -42.102920 0.004918 BFGS: 765 13:01:22 -42.102921 0.004981 BFGS: 766 13:01:22 -42.102923 0.005024 BFGS: 767 13:01:22 -42.102926 0.005067 BFGS: 768 13:01:23 -42.102932 0.005066 BFGS: 769 13:01:23 -42.102940 0.004976 BFGS: 770 13:01:23 -42.102948 0.004802 BFGS: 771 13:01:23 -42.102957 0.004587 BFGS: 772 13:01:23 -42.102969 0.004345 BFGS: 773 13:01:23 -42.102984 0.004108 BFGS: 774 13:01:23 -42.103000 0.003973 BFGS: 775 13:01:24 -42.103013 0.003973 BFGS: 776 13:01:24 -42.103024 0.004018 BFGS: 777 13:01:24 -42.103040 0.004031 BFGS: 778 13:01:24 -42.103068 0.003902 BFGS: 779 13:01:24 -42.103107 0.003495 BFGS: 780 13:01:24 -42.103144 0.002881 BFGS: 781 13:01:25 -42.103168 0.002355 BFGS: 782 13:01:25 -42.103189 0.001993 BFGS: 783 13:01:25 -42.103214 0.001636 BFGS: 784 13:01:25 -42.103241 0.001906 BFGS: 785 13:01:25 -42.103260 0.002208 BFGS: 786 13:01:25 -42.103272 0.002303 BFGS: 787 13:01:26 -42.103287 0.002197 BFGS: 788 13:01:26 -42.103312 0.001756 BFGS: 789 13:01:26 -42.103343 0.001272 BFGS: 790 13:01:26 -42.103365 0.001377 BFGS: 791 13:01:26 -42.103372 0.001400 BFGS: 792 13:01:27 -42.103374 0.001314 BFGS: 793 13:01:27 -42.103377 0.001143 BFGS: 794 13:01:27 -42.103383 0.000769 BFGS: 795 13:01:27 -42.103389 0.000559 BFGS: 796 13:01:27 -42.103393 0.000523 BFGS: 797 13:01:27 -42.103395 0.000446 BFGS: 798 13:01:28 -42.103395 0.000391 BFGS: 799 13:01:28 -42.103395 0.000321 BFGS: 800 13:01:28 -42.103396 0.000270 BFGS: 801 13:01:28 -42.103397 0.000259 BFGS: 802 13:01:28 -42.103398 0.000237 BFGS: 803 13:01:28 -42.103398 0.000215 BFGS: 804 13:01:28 -42.103398 0.000198 BFGS: 805 13:01:29 -42.103399 0.000173 BFGS: 806 13:01:29 -42.103399 0.000153 BFGS: 807 13:01:29 -42.103399 0.000115 BFGS: 808 13:01:29 -42.103399 0.000074 BFGS: 809 13:01:29 -42.103399 0.000059 BFGS: 810 13:01:29 -42.103399 0.000054 BFGS: 811 13:01:29 -42.103399 0.000052 BFGS: 812 13:01:30 -42.103399 0.000053 BFGS: 813 13:01:30 -42.103399 0.000050 BFGS: 814 13:01:30 -42.103399 0.000039 BFGS: 815 13:01:30 -42.103399 0.000026 BFGS: 816 13:01:30 -42.103399 0.000021 BFGS: 817 13:01:30 -42.103399 0.000020 BFGS: 818 13:01:31 -42.103399 0.000018 BFGS: 819 13:01:31 -42.103399 0.000014 BFGS: 820 13:01:31 -42.103399 0.000010 BFGS: 821 13:01:31 -42.103399 0.000006 BFGS: 822 13:01:31 -42.103399 0.000004 BFGS: 823 13:01:31 -42.103399 0.000003 BFGS: 824 13:01:32 -42.103399 0.000003 BFGS: 825 13:01:32 -42.103399 0.000002 BFGS: 826 13:01:32 -42.103399 0.000002 BFGS: 827 13:01:32 -42.103399 0.000001 BFGS: 828 13:01:32 -42.103399 0.000000 BFGS: 829 13:01:32 -42.103399 0.000000 BFGS: 830 13:01:32 -42.103399 0.000000 Minimization converged after 830 steps. Maximum force component: 5.74981214969068e-09 eV/Angstrom Maximum stress component: 4.0549584783043616e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.36913667 0.43466714 0.83398689] [0.63086333 0.56533286 0.83398689] [0.63086333 0.43466714 0.16601311] [0.36913667 0.56533286 0.16601311] [0.88086333 0.81533286 0.41601311] [0.61913667 0.68466714 0.41601311] [0.61913667 0.81533286 0.08398689] [0.88086333 0.68466714 0.08398689] [0.36913667 0.93466714 0.33398689] [0.63086333 0.06533286 0.33398689] [0.63086333 0.93466714 0.66601311] [0.36913667 0.06533286 0.66601311] [0.88086333 0.31533286 0.91601311] [0.61913667 0.18466714 0.91601311] [0.61913667 0.31533286 0.58398689] [0.88086333 0.18466714 0.58398689] [0.86913667 0.43466714 0.33398689] [0.13086333 0.56533286 0.33398689] [0.13086333 0.43466714 0.66601311] [0.86913667 0.56533286 0.66601311] [0.38086333 0.81533286 0.91601311] [0.11913667 0.68466714 0.91601311] [0.11913667 0.81533286 0.58398689] [0.38086333 0.68466714 0.58398689] [0.86913667 0.93466714 0.83398689] [0.13086333 0.06533286 0.83398689] [0.13086333 0.93466714 0.16601311] [0.86913667 0.06533286 0.16601311] [0.38086333 0.31533286 0.41601311] [0.11913667 0.18466714 0.41601311] [0.11913667 0.31533286 0.08398689] [0.38086333 0.18466714 0.08398689] [0.45560415 0.26069555 0.96192804] [0.54439585 0.73930445 0.96192804] [0.54439585 0.26069555 0.03807196] [0.45560415 0.73930445 0.03807196] [0.79439585 0.98930445 0.28807196] [0.70560415 0.51069555 0.28807196] [0.70560415 0.98930445 0.21192804] [0.79439585 0.51069555 0.21192804] [0.45560415 0.76069555 0.46192804] [0.54439585 0.23930445 0.46192804] [0.54439585 0.76069555 0.53807196] [0.45560415 0.23930445 0.53807196] [0.79439585 0.48930445 0.78807196] [0.70560415 0.01069555 0.78807196] [0.70560415 0.48930445 0.71192804] [0.79439585 0.01069555 0.71192804] [0.95560415 0.26069555 0.46192804] [0.04439585 0.73930445 0.46192804] [0.04439585 0.26069555 0.53807196] [0.95560415 0.73930445 0.53807196] [0.29439585 0.98930445 0.78807196] [0.20560415 0.51069555 0.78807196] [0.20560415 0.98930445 0.71192804] [0.29439585 0.51069555 0.71192804] [0.95560415 0.76069555 0.96192804] [0.04439585 0.23930445 0.96192804] [0.04439585 0.76069555 0.03807196] [0.95560415 0.23930445 0.03807196] [0.29439585 0.48930445 0.28807196] [0.20560415 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0.87749729] [0.70669982 0.99267046 0.12250271] [0.29330018 0.00732954 0.12250271] [0.95669982 0.25732954 0.37250271] [0.54330018 0.24267046 0.37250271] [0.54330018 0.25732954 0.12749729] [0.95669982 0.24267046 0.12749729] [0.79535028 0.02931636 0.04586852] [0.20464972 0.97068364 0.04586852] [0.20464972 0.02931636 0.95413148] [0.79535028 0.97068364 0.95413148] [0.45464972 0.22068364 0.20413148] [0.04535028 0.27931636 0.20413148] [0.04535028 0.22068364 0.29586852] [0.45464972 0.27931636 0.29586852] [0.79535028 0.52931636 0.54586852] [0.20464972 0.47068364 0.54586852] [0.20464972 0.52931636 0.45413148] [0.79535028 0.47068364 0.45413148] [0.45464972 0.72068364 0.70413148] [0.04535028 0.77931636 0.70413148] [0.04535028 0.72068364 0.79586852] [0.45464972 0.77931636 0.79586852] [0.29535028 0.02931636 0.54586852] [0.70464972 0.97068364 0.54586852] [0.70464972 0.02931636 0.45413148] [0.29535028 0.97068364 0.45413148] [0.95464972 0.22068364 0.70413148] [0.54535028 0.27931636 0.70413148] [0.54535028 0.22068364 0.79586852] [0.95464972 0.27931636 0.79586852] [0.29535028 0.52931636 0.04586852] [0.70464972 0.47068364 0.04586852] [0.70464972 0.52931636 0.95413148] [0.29535028 0.47068364 0.95413148] [0.95464972 0.72068364 0.20413148] [0.54535028 0.77931636 0.20413148] [0.54535028 0.72068364 0.29586852] [0.95464972 0.77931636 0.29586852]] cellpar = Cell([30.476537881875878, 3.1742597111052624, 35.14465198168488]) forces = [[ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09]] stress = [ 4.05495848e-11 3.94200873e-11 -5.47708655e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.3289328082660865 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.66870029 0.77167387 0.67449586] [0.58586129 0.3395873 0.05003906] [0.63819146 0.42947532 0.12059664] [0.70986836 0.34314385 0.9949365 ]] spacegroup = 70 cell = [[12.3489, 0, 0], [0, 9.6149, 0], [0, 0, 25.0129]] ========================================= Step Time Energy fmax BFGS: 0 13:01:39 143.610452 5.745913 BFGS: 1 13:01:40 110.371866 4.916340 BFGS: 2 13:01:40 82.598229 4.200321 BFGS: 3 13:01:41 59.546556 3.560610 BFGS: 4 13:01:41 40.533450 2.985293 BFGS: 5 13:01:41 25.009909 2.463887 BFGS: 6 13:01:41 12.518304 1.986938 BFGS: 7 13:01:41 2.668452 1.545595 BFGS: 8 13:01:42 -4.877434 1.180641 BFGS: 9 13:01:42 -10.414645 0.886174 BFGS: 10 13:01:42 -14.111501 0.859004 BFGS: 11 13:01:42 -16.286238 0.848371 BFGS: 12 13:01:43 -17.396880 0.843736 BFGS: 13 13:01:43 -18.001334 0.836260 BFGS: 14 13:01:43 -18.704567 0.823099 BFGS: 15 13:01:43 -19.438225 0.807455 BFGS: 16 13:01:44 -20.175054 0.790554 BFGS: 17 13:01:44 -20.881039 0.773175 BFGS: 18 13:01:44 -21.528132 0.755829 BFGS: 19 13:01:44 -22.097711 0.738824 BFGS: 20 13:01:44 -22.580667 0.722316 BFGS: 21 13:01:44 -22.976146 0.706347 BFGS: 22 13:01:45 -23.290320 0.690878 BFGS: 23 13:01:45 -23.535715 0.675820 BFGS: 24 13:01:45 -23.730673 0.661067 BFGS: 25 13:01:45 -23.897211 0.646573 BFGS: 26 13:01:45 -24.055377 0.632440 BFGS: 27 13:01:45 -24.216933 0.618938 BFGS: 28 13:01:46 -24.384211 0.606421 BFGS: 29 13:01:46 -24.553074 0.595219 BFGS: 30 13:01:46 -24.716615 0.585559 BFGS: 31 13:01:46 -24.868614 0.577508 BFGS: 32 13:01:46 -25.005993 0.570965 BFGS: 33 13:01:47 -25.129360 0.565710 BFGS: 34 13:01:47 -25.241847 0.561474 BFGS: 35 13:01:47 -25.347368 0.557998 BFGS: 36 13:01:47 -25.449346 0.557014 BFGS: 37 13:01:47 -25.550229 0.560412 BFGS: 38 13:01:48 -25.651552 0.563191 BFGS: 39 13:01:48 -25.754180 0.565364 BFGS: 40 13:01:48 -25.858547 0.566938 BFGS: 41 13:01:48 -25.964826 0.567919 BFGS: 42 13:01:49 -26.073029 0.568311 BFGS: 43 13:01:49 -26.183070 0.568121 BFGS: 44 13:01:49 -26.294797 0.567362 BFGS: 45 13:01:49 -26.408010 0.566054 BFGS: 46 13:01:50 -26.522468 0.564222 BFGS: 47 13:01:50 -26.637897 0.561905 BFGS: 48 13:01:50 -26.753989 0.559144 BFGS: 49 13:01:50 -26.870411 0.555991 BFGS: 50 13:01:51 -26.986808 0.552499 BFGS: 51 13:01:51 -27.102817 0.548726 BFGS: 52 13:01:51 -27.218081 0.544726 BFGS: 53 13:01:51 -27.332265 0.540552 BFGS: 54 13:01:51 -27.445076 0.536249 BFGS: 55 13:01:52 -27.556276 0.531858 BFGS: 56 13:01:52 -27.665697 0.527410 BFGS: 57 13:01:52 -27.773236 0.522933 BFGS: 58 13:01:52 -27.878861 0.518445 BFGS: 59 13:01:53 -27.982596 0.513961 BFGS: 60 13:01:53 -28.084511 0.510599 BFGS: 61 13:01:53 -28.184712 0.508499 BFGS: 62 13:01:54 -28.283330 0.506324 BFGS: 63 13:01:54 -28.380513 0.504075 BFGS: 64 13:01:54 -28.476413 0.501753 BFGS: 65 13:01:54 -28.571186 0.499363 BFGS: 66 13:01:55 -28.664980 0.496910 BFGS: 67 13:01:55 -28.757939 0.494400 BFGS: 68 13:01:55 -28.850192 0.491839 BFGS: 69 13:01:55 -28.941856 0.489234 BFGS: 70 13:01:55 -29.033035 0.486591 BFGS: 71 13:01:56 -29.123819 0.483917 BFGS: 72 13:01:56 -29.214282 0.481217 BFGS: 73 13:01:56 -29.304486 0.478496 BFGS: 74 13:01:56 -29.394478 0.475759 BFGS: 75 13:01:56 -29.484294 0.473010 BFGS: 76 13:01:57 -29.573958 0.470253 BFGS: 77 13:01:57 -29.663481 0.467489 BFGS: 78 13:01:57 -29.752865 0.464721 BFGS: 79 13:01:57 -29.842104 0.461950 BFGS: 80 13:01:58 -29.931180 0.459176 BFGS: 81 13:01:58 -30.020070 0.456401 BFGS: 82 13:01:58 -30.108741 0.453623 BFGS: 83 13:01:58 -30.197156 0.450841 BFGS: 84 13:01:59 -30.285270 0.448054 BFGS: 85 13:01:59 -30.373033 0.445260 BFGS: 86 13:01:59 -30.460391 0.442456 BFGS: 87 13:01:59 -30.547287 0.439640 BFGS: 88 13:02:00 -30.633657 0.436808 BFGS: 89 13:02:00 -30.719438 0.433956 BFGS: 90 13:02:00 -30.804563 0.431082 BFGS: 91 13:02:00 -30.888963 0.428180 BFGS: 92 13:02:00 -30.972568 0.425247 BFGS: 93 13:02:00 -31.055308 0.422277 BFGS: 94 13:02:01 -31.137110 0.419267 BFGS: 95 13:02:01 -31.217905 0.416210 BFGS: 96 13:02:01 -31.297619 0.413103 BFGS: 97 13:02:01 -31.376184 0.409940 BFGS: 98 13:02:01 -31.453530 0.406717 BFGS: 99 13:02:01 -31.529588 0.403429 BFGS: 100 13:02:02 -31.604292 0.400073 BFGS: 101 13:02:02 -31.677578 0.396644 BFGS: 102 13:02:02 -31.749383 0.393139 BFGS: 103 13:02:02 -31.819648 0.389556 BFGS: 104 13:02:02 -31.888316 0.385893 BFGS: 105 13:02:02 -31.955336 0.382149 BFGS: 106 13:02:02 -32.020659 0.378323 BFGS: 107 13:02:03 -32.084241 0.374416 BFGS: 108 13:02:03 -32.146046 0.370431 BFGS: 109 13:02:03 -32.206041 0.366370 BFGS: 110 13:02:03 -32.264201 0.362237 BFGS: 111 13:02:03 -32.320511 0.358036 BFGS: 112 13:02:03 -32.374962 0.353775 BFGS: 113 13:02:03 -32.427557 0.349460 BFGS: 114 13:02:04 -32.478309 0.345098 BFGS: 115 13:02:04 -32.527242 0.340699 BFGS: 116 13:02:04 -32.574394 0.336271 BFGS: 117 13:02:04 -32.619818 0.331824 BFGS: 118 13:02:04 -32.663580 0.327368 BFGS: 119 13:02:04 -32.705764 0.322914 BFGS: 120 13:02:04 -32.746471 0.318472 BFGS: 121 13:02:05 -32.785814 0.314052 BFGS: 122 13:02:05 -32.823926 0.309664 BFGS: 123 13:02:05 -32.860948 0.305318 BFGS: 124 13:02:05 -32.897031 0.301025 BFGS: 125 13:02:05 -32.932329 0.296794 BFGS: 126 13:02:05 -32.966990 0.292636 BFGS: 127 13:02:05 -33.001150 0.288561 BFGS: 128 13:02:06 -33.034925 0.284581 BFGS: 129 13:02:06 -33.068401 0.280707 BFGS: 130 13:02:06 -33.101633 0.276948 BFGS: 131 13:02:06 -33.134641 0.273317 BFGS: 132 13:02:06 -33.167409 0.269823 BFGS: 133 13:02:06 -33.199895 0.266473 BFGS: 134 13:02:07 -33.232033 0.263274 BFGS: 135 13:02:07 -33.263743 0.260230 BFGS: 136 13:02:07 -33.294943 0.257343 BFGS: 137 13:02:07 -33.325555 0.254609 BFGS: 138 13:02:07 -33.355513 0.252026 BFGS: 139 13:02:07 -33.384768 0.249585 BFGS: 140 13:02:08 -33.413289 0.247279 BFGS: 141 13:02:08 -33.441062 0.245098 BFGS: 142 13:02:08 -33.468091 0.243029 BFGS: 143 13:02:08 -33.494392 0.241062 BFGS: 144 13:02:08 -33.519991 0.239186 BFGS: 145 13:02:08 -33.544920 0.237389 BFGS: 146 13:02:09 -33.569214 0.235660 BFGS: 147 13:02:09 -33.592912 0.233991 BFGS: 148 13:02:09 -33.616049 0.232373 BFGS: 149 13:02:09 -33.638660 0.230797 BFGS: 150 13:02:09 -33.660776 0.229257 BFGS: 151 13:02:10 -33.682426 0.227747 BFGS: 152 13:02:10 -33.703637 0.226262 BFGS: 153 13:02:10 -33.724429 0.224796 BFGS: 154 13:02:10 -33.744824 0.223345 BFGS: 155 13:02:10 -33.764836 0.221907 BFGS: 156 13:02:11 -33.784481 0.220479 BFGS: 157 13:02:11 -33.803769 0.219056 BFGS: 158 13:02:11 -33.822712 0.217639 BFGS: 159 13:02:11 -33.841317 0.216224 BFGS: 160 13:02:11 -33.859591 0.214812 BFGS: 161 13:02:12 -33.877541 0.213399 BFGS: 162 13:02:12 -33.895171 0.211987 BFGS: 163 13:02:12 -33.912487 0.210573 BFGS: 164 13:02:12 -33.929491 0.209159 BFGS: 165 13:02:12 -33.946189 0.207743 BFGS: 166 13:02:13 -33.962584 0.206326 BFGS: 167 13:02:13 -33.978680 0.204909 BFGS: 168 13:02:13 -33.994481 0.203491 BFGS: 169 13:02:13 -34.009991 0.202073 BFGS: 170 13:02:13 -34.025216 0.200656 BFGS: 171 13:02:14 -34.040159 0.199241 BFGS: 172 13:02:14 -34.054827 0.197828 BFGS: 173 13:02:14 -34.069224 0.196418 BFGS: 174 13:02:14 -34.083357 0.195013 BFGS: 175 13:02:14 -34.097232 0.193612 BFGS: 176 13:02:15 -34.110856 0.192217 BFGS: 177 13:02:15 -34.124236 0.190829 BFGS: 178 13:02:15 -34.137379 0.189449 BFGS: 179 13:02:15 -34.150293 0.188077 BFGS: 180 13:02:15 -34.162986 0.186714 BFGS: 181 13:02:16 -34.175466 0.185361 BFGS: 182 13:02:16 -34.187741 0.184018 BFGS: 183 13:02:16 -34.199821 0.182685 BFGS: 184 13:02:16 -34.211712 0.181363 BFGS: 185 13:02:16 -34.223426 0.180052 BFGS: 186 13:02:17 -34.234969 0.178750 BFGS: 187 13:02:17 -34.246352 0.177459 BFGS: 188 13:02:17 -34.257583 0.176178 BFGS: 189 13:02:17 -34.268671 0.174904 BFGS: 190 13:02:17 -34.279625 0.173639 BFGS: 191 13:02:18 -34.290454 0.172379 BFGS: 192 13:02:18 -34.301166 0.171123 BFGS: 193 13:02:18 -34.311769 0.169871 BFGS: 194 13:02:18 -34.322272 0.168619 BFGS: 195 13:02:18 -34.332682 0.167365 BFGS: 196 13:02:19 -34.343007 0.166106 BFGS: 197 13:02:19 -34.353254 0.164841 BFGS: 198 13:02:19 -34.363430 0.163566 BFGS: 199 13:02:19 -34.373540 0.162278 BFGS: 200 13:02:20 -34.383592 0.160973 BFGS: 201 13:02:20 -34.393590 0.159649 BFGS: 202 13:02:20 -34.403540 0.158302 BFGS: 203 13:02:20 -34.413447 0.156929 BFGS: 204 13:02:20 -34.423314 0.155526 BFGS: 205 13:02:20 -34.433145 0.154090 BFGS: 206 13:02:21 -34.442945 0.152618 BFGS: 207 13:02:21 -34.452716 0.151107 BFGS: 208 13:02:21 -34.462460 0.149555 BFGS: 209 13:02:21 -34.472180 0.147958 BFGS: 210 13:02:22 -34.481878 0.146315 BFGS: 211 13:02:22 -34.491555 0.144623 BFGS: 212 13:02:22 -34.501210 0.142883 BFGS: 213 13:02:22 -34.510846 0.141092 BFGS: 214 13:02:22 -34.520461 0.139251 BFGS: 215 13:02:23 -34.530054 0.137360 BFGS: 216 13:02:23 -34.539625 0.135420 BFGS: 217 13:02:23 -34.549172 0.133431 BFGS: 218 13:02:23 -34.558691 0.131396 BFGS: 219 13:02:23 -34.568181 0.129316 BFGS: 220 13:02:24 -34.577637 0.127195 BFGS: 221 13:02:24 -34.587056 0.125035 BFGS: 222 13:02:24 -34.596434 0.122840 BFGS: 223 13:02:24 -34.605765 0.120613 BFGS: 224 13:02:25 -34.615044 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BFGS: 1265 13:05:51 -49.982381 0.146900 BFGS: 1266 13:05:51 -49.991576 0.145713 BFGS: 1267 13:05:51 -50.000722 0.144518 BFGS: 1268 13:05:52 -50.009823 0.143314 BFGS: 1269 13:05:52 -50.018874 0.142104 BFGS: 1270 13:05:52 -50.027880 0.140885 BFGS: 1271 13:05:52 -50.036834 0.139660 BFGS: 1272 13:05:53 -50.045742 0.138428 BFGS: 1273 13:05:53 -50.054599 0.137191 BFGS: 1274 13:05:53 -50.063408 0.135947 BFGS: 1275 13:05:53 -50.072163 0.134699 BFGS: 1276 13:05:53 -50.080872 0.133445 BFGS: 1277 13:05:53 -50.089526 0.132189 BFGS: 1278 13:05:54 -50.098132 0.130926 BFGS: 1279 13:05:54 -50.106683 0.129661 BFGS: 1280 13:05:55 -50.115185 0.128391 BFGS: 1281 13:05:55 -50.123631 0.127121 BFGS: 1282 13:05:55 -50.132028 0.125845 BFGS: 1283 13:05:55 -50.140368 0.124570 BFGS: 1284 13:05:56 -50.148659 0.123289 BFGS: 1285 13:05:56 -50.156891 0.122011 BFGS: 1286 13:05:56 -50.165074 0.120727 BFGS: 1287 13:05:56 -50.173197 0.119446 BFGS: 1288 13:05:56 -50.181272 0.118160 BFGS: 1289 13:05:57 -50.189286 0.116878 BFGS: 1290 13:05:57 -50.197251 0.115591 BFGS: 1291 13:05:57 -50.205153 0.114310 BFGS: 1292 13:05:58 -50.213007 0.113023 BFGS: 1293 13:05:58 -50.220798 0.111742 BFGS: 1294 13:05:58 -50.228540 0.110456 BFGS: 1295 13:05:58 -50.236218 0.109203 BFGS: 1296 13:05:58 -50.243848 0.108458 BFGS: 1297 13:05:59 -50.251412 0.107704 BFGS: 1298 13:05:59 -50.258929 0.106957 BFGS: 1299 13:05:59 -50.266378 0.106201 BFGS: 1300 13:05:59 -50.273780 0.105452 BFGS: 1301 13:06:00 -50.281115 0.104694 BFGS: 1302 13:06:00 -50.288402 0.103943 BFGS: 1303 13:06:00 -50.295620 0.103183 BFGS: 1304 13:06:01 -50.302792 0.102430 BFGS: 1305 13:06:01 -50.309894 0.101668 BFGS: 1306 13:06:01 -50.316949 0.100914 BFGS: 1307 13:06:01 -50.323934 0.100149 BFGS: 1308 13:06:02 -50.330872 0.099393 BFGS: 1309 13:06:02 -50.337739 0.098626 BFGS: 1310 13:06:02 -50.344560 0.097868 BFGS: 1311 13:06:02 -50.351309 0.097100 BFGS: 1312 13:06:02 -50.358011 0.096340 BFGS: 1313 13:06:03 -50.364643 0.095570 BFGS: 1314 13:06:03 -50.371226 0.094808 BFGS: 1315 13:06:03 -50.377739 0.094037 BFGS: 1316 13:06:03 -50.384203 0.093274 BFGS: 1317 13:06:04 -50.390597 0.092501 BFGS: 1318 13:06:04 -50.396941 0.091735 BFGS: 1319 13:06:04 -50.403217 0.090961 BFGS: 1320 13:06:04 -50.409441 0.090194 BFGS: 1321 13:06:04 -50.415597 0.089419 BFGS: 1322 13:06:05 -50.421701 0.088651 BFGS: 1323 13:06:05 -50.427737 0.087875 BFGS: 1324 13:06:05 -50.433721 0.087105 BFGS: 1325 13:06:05 -50.439637 0.086328 BFGS: 1326 13:06:05 -50.445500 0.085556 BFGS: 1327 13:06:06 -50.451297 0.084779 BFGS: 1328 13:06:06 -50.457039 0.084006 BFGS: 1329 13:06:06 -50.462716 0.083228 BFGS: 1330 13:06:06 -50.468337 0.082454 BFGS: 1331 13:06:07 -50.473893 0.081675 BFGS: 1332 13:06:07 -50.479394 0.080900 BFGS: 1333 13:06:07 -50.484830 0.080121 BFGS: 1334 13:06:07 -50.490209 0.079345 BFGS: 1335 13:06:07 -50.495526 0.078566 BFGS: 1336 13:06:08 -50.500784 0.077789 BFGS: 1337 13:06:08 -50.505980 0.077010 BFGS: 1338 13:06:08 -50.511118 0.076233 BFGS: 1339 13:06:08 -50.516194 0.075453 BFGS: 1340 13:06:08 -50.521212 0.074676 BFGS: 1341 13:06:09 -50.526167 0.073896 BFGS: 1342 13:06:09 -50.531065 0.073119 BFGS: 1343 13:06:09 -50.535900 0.072339 BFGS: 1344 13:06:09 -50.540678 0.071562 BFGS: 1345 13:06:10 -50.545394 0.070783 BFGS: 1346 13:06:10 -50.550051 0.070005 BFGS: 1347 13:06:10 -50.554648 0.069227 BFGS: 1348 13:06:10 -50.559185 0.068450 BFGS: 1349 13:06:11 -50.563663 0.067672 BFGS: 1350 13:06:11 -50.568081 0.066895 BFGS: 1351 13:06:11 -50.572440 0.066118 BFGS: 1352 13:06:12 -50.576740 0.065342 BFGS: 1353 13:06:12 -50.580979 0.064566 BFGS: 1354 13:06:12 -50.585161 0.063791 BFGS: 1355 13:06:13 -50.589283 0.063015 BFGS: 1356 13:06:13 -50.593346 0.062241 BFGS: 1357 13:06:13 -50.597350 0.061467 BFGS: 1358 13:06:14 -50.601296 0.060694 BFGS: 1359 13:06:14 -50.605183 0.059921 BFGS: 1360 13:06:14 -50.609012 0.059149 BFGS: 1361 13:06:14 -50.612782 0.058378 BFGS: 1362 13:06:14 -50.616494 0.057608 BFGS: 1363 13:06:15 -50.620149 0.056838 BFGS: 1364 13:06:15 -50.623745 0.056069 BFGS: 1365 13:06:15 -50.627284 0.055301 BFGS: 1366 13:06:15 -50.630766 0.054534 BFGS: 1367 13:06:16 -50.634190 0.053768 BFGS: 1368 13:06:16 -50.637557 0.053002 BFGS: 1369 13:06:16 -50.640867 0.052238 BFGS: 1370 13:06:16 -50.644120 0.051475 BFGS: 1371 13:06:16 -50.647316 0.050713 BFGS: 1372 13:06:17 -50.650457 0.049952 BFGS: 1373 13:06:17 -50.653541 0.049192 BFGS: 1374 13:06:17 -50.656569 0.048434 BFGS: 1375 13:06:17 -50.659541 0.047676 BFGS: 1376 13:06:17 -50.662458 0.046920 BFGS: 1377 13:06:18 -50.665320 0.046166 BFGS: 1378 13:06:18 -50.668126 0.045412 BFGS: 1379 13:06:18 -50.670877 0.044660 BFGS: 1380 13:06:18 -50.673574 0.043909 BFGS: 1381 13:06:19 -50.676217 0.043160 BFGS: 1382 13:06:19 -50.678805 0.042412 BFGS: 1383 13:06:19 -50.681340 0.041666 BFGS: 1384 13:06:19 -50.683820 0.040921 BFGS: 1385 13:06:19 -50.686248 0.040178 BFGS: 1386 13:06:20 -50.688622 0.039436 BFGS: 1387 13:06:20 -50.690944 0.038696 BFGS: 1388 13:06:20 -50.693213 0.037958 BFGS: 1389 13:06:20 -50.695429 0.037221 BFGS: 1390 13:06:20 -50.697594 0.036486 BFGS: 1391 13:06:20 -50.699707 0.035753 BFGS: 1392 13:06:21 -50.701769 0.035021 BFGS: 1393 13:06:21 -50.703779 0.034292 BFGS: 1394 13:06:21 -50.705739 0.033564 BFGS: 1395 13:06:21 -50.707648 0.032838 BFGS: 1396 13:06:22 -50.709507 0.032114 BFGS: 1397 13:06:22 -50.711316 0.031391 BFGS: 1398 13:06:22 -50.713076 0.030671 BFGS: 1399 13:06:22 -50.714786 0.029953 BFGS: 1400 13:06:22 -50.716448 0.029236 BFGS: 1401 13:06:23 -50.718061 0.028522 BFGS: 1402 13:06:23 -50.719626 0.027809 BFGS: 1403 13:06:23 -50.721143 0.027099 BFGS: 1404 13:06:23 -50.722613 0.026390 BFGS: 1405 13:06:23 -50.724036 0.025684 BFGS: 1406 13:06:24 -50.725411 0.024980 BFGS: 1407 13:06:24 -50.726741 0.024278 BFGS: 1408 13:06:24 -50.728024 0.023578 BFGS: 1409 13:06:24 -50.729262 0.022880 BFGS: 1410 13:06:24 -50.730455 0.022184 BFGS: 1411 13:06:25 -50.731603 0.021491 BFGS: 1412 13:06:25 -50.732706 0.020799 BFGS: 1413 13:06:25 -50.733766 0.020110 BFGS: 1414 13:06:25 -50.734781 0.019423 BFGS: 1415 13:06:26 -50.735754 0.018738 BFGS: 1416 13:06:26 -50.736684 0.018056 BFGS: 1417 13:06:26 -50.737572 0.017375 BFGS: 1418 13:06:26 -50.738417 0.016697 BFGS: 1419 13:06:27 -50.739221 0.016021 BFGS: 1420 13:06:27 -50.739984 0.015347 BFGS: 1421 13:06:27 -50.740707 0.014675 BFGS: 1422 13:06:27 -50.741390 0.014005 BFGS: 1423 13:06:28 -50.742033 0.013337 BFGS: 1424 13:06:28 -50.742636 0.012672 BFGS: 1425 13:06:28 -50.743202 0.012008 BFGS: 1426 13:06:28 -50.743729 0.011346 BFGS: 1427 13:06:29 -50.744218 0.010686 BFGS: 1428 13:06:29 -50.744671 0.010028 BFGS: 1429 13:06:29 -50.745087 0.009372 BFGS: 1430 13:06:29 -50.745467 0.008717 BFGS: 1431 13:06:30 -50.745812 0.008064 BFGS: 1432 13:06:30 -50.746122 0.007412 BFGS: 1433 13:06:30 -50.746398 0.006762 BFGS: 1434 13:06:30 -50.746641 0.006112 BFGS: 1435 13:06:30 -50.746852 0.005462 BFGS: 1436 13:06:31 -50.747031 0.004813 BFGS: 1437 13:06:31 -50.747179 0.004712 BFGS: 1438 13:06:31 -50.747298 0.004721 BFGS: 1439 13:06:31 -50.747388 0.004686 BFGS: 1440 13:06:32 -50.747453 0.004592 BFGS: 1441 13:06:32 -50.747496 0.004409 BFGS: 1442 13:06:32 -50.747523 0.004073 BFGS: 1443 13:06:32 -50.747547 0.003651 BFGS: 1444 13:06:32 -50.747616 0.002187 BFGS: 1445 13:06:33 -50.747680 0.001399 BFGS: 1446 13:06:33 -50.747716 0.000659 BFGS: 1447 13:06:33 -50.747723 0.000649 BFGS: 1448 13:06:33 -50.747724 0.000519 BFGS: 1449 13:06:34 -50.747724 0.000413 BFGS: 1450 13:06:34 -50.747726 0.000325 BFGS: 1451 13:06:34 -50.747728 0.000224 BFGS: 1452 13:06:34 -50.747730 0.000166 BFGS: 1453 13:06:34 -50.747731 0.000154 BFGS: 1454 13:06:35 -50.747731 0.000148 BFGS: 1455 13:06:35 -50.747731 0.000111 BFGS: 1456 13:06:35 -50.747731 0.000089 BFGS: 1457 13:06:35 -50.747732 0.000074 BFGS: 1458 13:06:36 -50.747732 0.000065 BFGS: 1459 13:06:36 -50.747732 0.000060 BFGS: 1460 13:06:36 -50.747732 0.000055 BFGS: 1461 13:06:36 -50.747732 0.000046 BFGS: 1462 13:06:36 -50.747732 0.000035 BFGS: 1463 13:06:37 -50.747732 0.000026 BFGS: 1464 13:06:37 -50.747732 0.000021 BFGS: 1465 13:06:37 -50.747732 0.000015 BFGS: 1466 13:06:37 -50.747732 0.000011 BFGS: 1467 13:06:37 -50.747732 0.000010 BFGS: 1468 13:06:38 -50.747732 0.000010 BFGS: 1469 13:06:38 -50.747732 0.000008 BFGS: 1470 13:06:38 -50.747732 0.000006 BFGS: 1471 13:06:38 -50.747732 0.000004 BFGS: 1472 13:06:39 -50.747732 0.000003 BFGS: 1473 13:06:39 -50.747732 0.000002 BFGS: 1474 13:06:39 -50.747732 0.000002 BFGS: 1475 13:06:39 -50.747732 0.000001 BFGS: 1476 13:06:39 -50.747732 0.000001 BFGS: 1477 13:06:40 -50.747732 0.000001 BFGS: 1478 13:06:40 -50.747732 0.000001 BFGS: 1479 13:06:40 -50.747732 0.000001 BFGS: 1480 13:06:40 -50.747732 0.000000 BFGS: 1481 13:06:40 -50.747732 0.000000 BFGS: 1482 13:06:41 -50.747732 0.000000 BFGS: 1483 13:06:41 -50.747732 0.000000 BFGS: 1484 13:06:41 -50.747732 0.000000 BFGS: 1485 13:06:41 -50.747732 0.000000 BFGS: 1486 13:06:42 -50.747732 0.000000 BFGS: 1487 13:06:42 -50.747732 0.000000 BFGS: 1488 13:06:42 -50.747732 0.000000 Minimization converged after 1488 steps. Maximum force component: 3.2888696323432362e-09 eV/Angstrom Maximum stress component: 1.2527105020716847e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.5625 0.625 0.6875] [0.4375 0.375 0.6875] [0.4375 0.625 0.3125] [0.5625 0.375 0.3125] [0.6875 0.625 0.5625] [0.8125 0.875 0.5625] [0.8125 0.625 0.9375] [0.6875 0.875 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1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 -2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 -2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 -2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 -2.64714521e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10]] stress = [-7.78498920e-11 -6.75373097e-11 -1.25271050e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.3964666530905479 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.67106319 0.77155074 0.6736802 ] [0.59023001 0.34045574 0.05119683] [0.64057497 0.42432695 0.12110122] [0.7128002 0.34092385 0.9980938 ]] spacegroup = 70 cell = [[12.7236, 0, 0], [0, 10.0152, 0], [0, 0, 25.4018]] ========================================= Step Time Energy fmax BFGS: 0 13:06:55 149.434540 5.632899 BFGS: 1 13:06:56 116.309497 4.810998 BFGS: 2 13:06:56 88.107397 4.112770 BFGS: 3 13:06:56 64.498476 3.513057 BFGS: 4 13:06:56 44.860491 2.980509 BFGS: 5 13:06:56 28.675593 2.504172 BFGS: 6 13:06:56 15.505425 2.075265 BFGS: 7 13:06:56 4.971523 1.686433 BFGS: 8 13:06:57 -3.260889 1.331327 BFGS: 9 13:06:57 -9.495599 1.004530 BFGS: 10 13:06:57 -14.015105 0.756174 BFGS: 11 13:06:57 -17.089180 0.655727 BFGS: 12 13:06:57 -18.959006 0.645532 BFGS: 13 13:06:58 -19.972979 0.688343 BFGS: 14 13:06:58 -20.540971 0.640348 BFGS: 15 13:06:58 -21.277383 0.632170 BFGS: 16 13:06:58 -22.026317 0.626757 BFGS: 17 13:06:58 -22.769745 0.621286 BFGS: 18 13:06:59 -23.464079 0.614868 BFGS: 19 13:06:59 -24.077612 0.606739 BFGS: 20 13:06:59 -24.604514 0.596527 BFGS: 21 13:06:59 -25.057098 0.597692 BFGS: 22 13:06:59 -25.452461 0.593726 BFGS: 23 13:07:00 -25.806070 0.563811 BFGS: 24 13:07:00 -26.131516 0.535809 BFGS: 25 13:07:00 -26.442048 0.516167 BFGS: 26 13:07:00 -26.750840 0.494945 BFGS: 27 13:07:01 -27.067814 0.472549 BFGS: 28 13:07:01 -27.391664 0.449912 BFGS: 29 13:07:01 -27.699556 0.428674 BFGS: 30 13:07:01 -27.949305 0.410866 BFGS: 31 13:07:02 -28.118342 0.397750 BFGS: 32 13:07:02 -28.241716 0.390088 BFGS: 33 13:07:02 -28.405926 0.383474 BFGS: 34 13:07:03 -28.589725 0.378432 BFGS: 35 13:07:03 -28.782928 0.374619 BFGS: 36 13:07:03 -28.971120 0.371966 BFGS: 37 13:07:03 -29.138215 0.370479 BFGS: 38 13:07:04 -29.269092 0.370055 BFGS: 39 13:07:04 -29.357520 0.370198 BFGS: 40 13:07:04 -29.416344 0.369637 BFGS: 41 13:07:04 -29.492237 0.367149 BFGS: 42 13:07:05 -29.575789 0.363416 BFGS: 43 13:07:05 -29.663266 0.359307 BFGS: 44 13:07:05 -29.749092 0.355337 BFGS: 45 13:07:06 -29.828109 0.351727 BFGS: 46 13:07:06 -29.896501 0.348492 BFGS: 47 13:07:06 -29.952721 0.345494 BFGS: 48 13:07:07 -29.998038 0.342482 BFGS: 49 13:07:07 -30.036178 0.339166 BFGS: 50 13:07:07 -30.071763 0.335327 BFGS: 51 13:07:08 -30.108290 0.330912 BFGS: 52 13:07:08 -30.147446 0.325999 BFGS: 53 13:07:08 -30.189694 0.320707 BFGS: 54 13:07:08 -30.234959 0.315144 BFGS: 55 13:07:08 -30.282993 0.309395 BFGS: 56 13:07:09 -30.333517 0.303523 BFGS: 57 13:07:09 -30.386274 0.297577 BFGS: 58 13:07:09 -30.441039 0.296810 BFGS: 59 13:07:09 -30.497615 0.296995 BFGS: 60 13:07:09 -30.555828 0.297194 BFGS: 61 13:07:10 -30.615525 0.297391 BFGS: 62 13:07:10 -30.676562 0.297567 BFGS: 63 13:07:10 -30.738806 0.297704 BFGS: 64 13:07:10 -30.802130 0.297786 BFGS: 65 13:07:11 -30.866414 0.297798 BFGS: 66 13:07:11 -30.931548 0.297726 BFGS: 67 13:07:11 -30.997428 0.297559 BFGS: 68 13:07:11 -31.063960 0.297286 BFGS: 69 13:07:12 -31.131061 0.296902 BFGS: 70 13:07:12 -31.198662 0.296401 BFGS: 71 13:07:12 -31.266703 0.295781 BFGS: 72 13:07:13 -31.335140 0.295041 BFGS: 73 13:07:13 -31.403936 0.294180 BFGS: 74 13:07:13 -31.473068 0.293200 BFGS: 75 13:07:14 -31.542521 0.292102 BFGS: 76 13:07:14 -31.612288 0.290887 BFGS: 77 13:07:14 -31.682369 0.289556 BFGS: 78 13:07:14 -31.752768 0.288109 BFGS: 79 13:07:15 -31.823492 0.286545 BFGS: 80 13:07:15 -31.894554 0.284860 BFGS: 81 13:07:15 -31.965965 0.283052 BFGS: 82 13:07:15 -32.037736 0.281113 BFGS: 83 13:07:15 -32.109879 0.279034 BFGS: 84 13:07:16 -32.182404 0.276807 BFGS: 85 13:07:16 -32.255319 0.274416 BFGS: 86 13:07:17 -32.328628 0.271848 BFGS: 87 13:07:17 -32.402333 0.269085 BFGS: 88 13:07:17 -32.476433 0.266107 BFGS: 89 13:07:17 -32.550923 0.262893 BFGS: 90 13:07:18 -32.625793 0.259419 BFGS: 91 13:07:18 -32.701025 0.255662 BFGS: 92 13:07:18 -32.776600 0.251598 BFGS: 93 13:07:18 -32.852483 0.247201 BFGS: 94 13:07:19 -32.928630 0.242452 BFGS: 95 13:07:19 -33.004978 0.237332 BFGS: 96 13:07:19 -33.080609 0.231890 BFGS: 97 13:07:19 -33.155218 0.226152 BFGS: 98 13:07:20 -33.228660 0.220138 BFGS: 99 13:07:20 -33.300745 0.213880 BFGS: 100 13:07:20 -33.371232 0.207418 BFGS: 101 13:07:20 -33.439829 0.200796 BFGS: 102 13:07:21 -33.506212 0.194060 BFGS: 103 13:07:21 -33.570107 0.187242 BFGS: 104 13:07:22 -33.631461 0.180360 BFGS: 105 13:07:22 -33.690717 0.174696 BFGS: 106 13:07:22 -33.749100 0.181403 BFGS: 107 13:07:22 -33.808674 0.185208 BFGS: 108 13:07:23 -33.871926 0.185147 BFGS: 109 13:07:23 -33.939100 0.180185 BFGS: 110 13:07:24 -34.009700 0.169557 BFGS: 111 13:07:24 -34.081157 0.152997 BFGS: 112 13:07:24 -34.147921 0.131754 BFGS: 113 13:07:25 -34.203560 0.115601 BFGS: 114 13:07:25 -34.239784 0.112955 BFGS: 115 13:07:25 -34.282303 0.111002 BFGS: 116 13:07:26 -34.331113 0.108381 BFGS: 117 13:07:26 -34.367663 0.101856 BFGS: 118 13:07:26 -34.392599 0.094545 BFGS: 119 13:07:27 -34.412028 0.087811 BFGS: 120 13:07:27 -34.428058 0.081156 BFGS: 121 13:07:27 -34.441849 0.074664 BFGS: 122 13:07:28 -34.454392 0.070505 BFGS: 123 13:07:28 -34.466728 0.069915 BFGS: 124 13:07:29 -34.479951 0.068990 BFGS: 125 13:07:29 -34.495002 0.067495 BFGS: 126 13:07:29 -34.512726 0.064878 BFGS: 127 13:07:29 -34.525581 0.061868 BFGS: 128 13:07:30 -34.532289 0.061331 BFGS: 129 13:07:30 -34.535750 0.066075 BFGS: 130 13:07:30 -34.538409 0.068446 BFGS: 131 13:07:31 -34.543925 0.070366 BFGS: 132 13:07:31 -34.555120 0.070203 BFGS: 133 13:07:31 -34.566812 0.067395 BFGS: 134 13:07:31 -34.577152 0.063867 BFGS: 135 13:07:32 -34.586725 0.060020 BFGS: 136 13:07:32 -34.595516 0.056023 BFGS: 137 13:07:32 -34.603475 0.051975 BFGS: 138 13:07:32 -34.610615 0.051960 BFGS: 139 13:07:33 -34.617009 0.052071 BFGS: 140 13:07:33 -34.622770 0.052267 BFGS: 141 13:07:33 -34.628025 0.052527 BFGS: 142 13:07:34 -34.632897 0.052835 BFGS: 143 13:07:34 -34.637497 0.053178 BFGS: 144 13:07:34 -34.641916 0.053541 BFGS: 145 13:07:35 -34.646227 0.053912 BFGS: 146 13:07:35 -34.650481 0.054281 BFGS: 147 13:07:35 -34.654718 0.054632 BFGS: 148 13:07:36 -34.658961 0.054955 BFGS: 149 13:07:36 -34.663223 0.055235 BFGS: 150 13:07:36 -34.667508 0.055460 BFGS: 151 13:07:36 -34.671815 0.055617 BFGS: 152 13:07:36 -34.676137 0.055693 BFGS: 153 13:07:37 -34.680463 0.055674 BFGS: 154 13:07:37 -34.684784 0.055548 BFGS: 155 13:07:37 -34.689088 0.055303 BFGS: 156 13:07:37 -34.693363 0.054930 BFGS: 157 13:07:38 -34.697597 0.055842 BFGS: 158 13:07:38 -34.701779 0.058273 BFGS: 159 13:07:38 -34.705899 0.060790 BFGS: 160 13:07:38 -34.709951 0.063392 BFGS: 161 13:07:39 -34.713929 0.066075 BFGS: 162 13:07:39 -34.717832 0.068835 BFGS: 163 13:07:40 -34.721662 0.071669 BFGS: 164 13:07:40 -34.725422 0.074570 BFGS: 165 13:07:40 -34.729120 0.077532 BFGS: 166 13:07:40 -34.732762 0.080547 BFGS: 167 13:07:41 -34.736357 0.083608 BFGS: 168 13:07:41 -34.739913 0.086706 BFGS: 169 13:07:41 -34.743437 0.089832 BFGS: 170 13:07:41 -34.746935 0.092978 BFGS: 171 13:07:41 -34.750412 0.096135 BFGS: 172 13:07:42 -34.753871 0.099296 BFGS: 173 13:07:42 -34.757320 0.102453 BFGS: 174 13:07:42 -34.760783 0.105615 BFGS: 175 13:07:42 -34.764370 0.108782 BFGS: 176 13:07:43 -34.768161 0.111947 BFGS: 177 13:07:43 -34.772224 0.115100 BFGS: 178 13:07:43 -34.776614 0.118232 BFGS: 179 13:07:43 -34.781378 0.121334 BFGS: 180 13:07:44 -34.786562 0.124397 BFGS: 181 13:07:44 -34.792211 0.127415 BFGS: 182 13:07:44 -34.798369 0.130380 BFGS: 183 13:07:44 -34.805082 0.133287 BFGS: 184 13:07:45 -34.812397 0.136130 BFGS: 185 13:07:45 -34.820362 0.138903 BFGS: 186 13:07:45 -34.829028 0.141603 BFGS: 187 13:07:45 -34.838444 0.144226 BFGS: 188 13:07:45 -34.848666 0.146767 BFGS: 189 13:07:46 -34.859746 0.149224 BFGS: 190 13:07:46 -34.871739 0.151596 BFGS: 191 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1257 13:11:55 -50.747140 0.004372 BFGS: 1258 13:11:56 -50.747307 0.003656 BFGS: 1259 13:11:56 -50.747437 0.002945 BFGS: 1260 13:11:56 -50.747531 0.002238 BFGS: 1261 13:11:56 -50.747592 0.001536 BFGS: 1262 13:11:57 -50.747623 0.001588 BFGS: 1263 13:11:57 -50.747633 0.001712 BFGS: 1264 13:11:57 -50.747648 0.001732 BFGS: 1265 13:11:57 -50.747678 0.001530 BFGS: 1266 13:11:57 -50.747707 0.000981 BFGS: 1267 13:11:58 -50.747721 0.000625 BFGS: 1268 13:11:58 -50.747724 0.000538 BFGS: 1269 13:11:58 -50.747725 0.000479 BFGS: 1270 13:11:59 -50.747726 0.000440 BFGS: 1271 13:11:59 -50.747729 0.000260 BFGS: 1272 13:11:59 -50.747730 0.000275 BFGS: 1273 13:11:59 -50.747731 0.000268 BFGS: 1274 13:12:00 -50.747731 0.000240 BFGS: 1275 13:12:00 -50.747731 0.000186 BFGS: 1276 13:12:00 -50.747731 0.000128 BFGS: 1277 13:12:00 -50.747731 0.000083 BFGS: 1278 13:12:01 -50.747731 0.000058 BFGS: 1279 13:12:01 -50.747732 0.000041 BFGS: 1280 13:12:01 -50.747732 0.000023 BFGS: 1281 13:12:02 -50.747732 0.000013 BFGS: 1282 13:12:02 -50.747732 0.000012 BFGS: 1283 13:12:02 -50.747732 0.000011 BFGS: 1284 13:12:02 -50.747732 0.000008 BFGS: 1285 13:12:02 -50.747732 0.000005 BFGS: 1286 13:12:02 -50.747732 0.000003 BFGS: 1287 13:12:03 -50.747732 0.000002 BFGS: 1288 13:12:03 -50.747732 0.000001 BFGS: 1289 13:12:03 -50.747732 0.000000 BFGS: 1290 13:12:03 -50.747732 0.000000 BFGS: 1291 13:12:03 -50.747732 0.000000 BFGS: 1292 13:12:04 -50.747732 0.000000 BFGS: 1293 13:12:04 -50.747732 0.000000 BFGS: 1294 13:12:04 -50.747732 0.000000 BFGS: 1295 13:12:04 -50.747732 0.000000 BFGS: 1296 13:12:04 -50.747732 0.000000 Minimization converged after 1296 steps. Maximum force component: 6.676345118881709e-09 eV/Angstrom Maximum stress component: 3.425057944400058e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.5625 0.625 0.6875] [0.4375 0.375 0.6875] [0.4375 0.625 0.3125] [0.5625 0.375 0.3125] [0.6875 0.625 0.5625] [0.8125 0.875 0.5625] [0.8125 0.625 0.9375] [0.6875 0.875 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0.375 0.0625] [0.6875 0.625 0.0625] [0.5625 0.875 0.3125] [0.9375 0.625 0.3125] [0.9375 0.875 0.1875] [0.5625 0.625 0.1875] [0.6875 0.875 0.4375] [0.3125 0.125 0.4375] [0.3125 0.875 0.5625] [0.6875 0.125 0.5625] [0.5625 0.375 0.8125] [0.9375 0.125 0.8125] [0.9375 0.375 0.6875] [0.5625 0.125 0.6875] [0.1875 0.375 0.4375] [0.8125 0.625 0.4375] [0.8125 0.375 0.5625] [0.1875 0.625 0.5625] [0.0625 0.875 0.8125] [0.4375 0.625 0.8125] [0.4375 0.875 0.6875] [0.0625 0.625 0.6875] [0.1875 0.875 0.9375] [0.8125 0.125 0.9375] [0.8125 0.875 0.0625] [0.1875 0.125 0.0625] [0.0625 0.375 0.3125] [0.4375 0.125 0.3125] [0.4375 0.375 0.1875] [0.0625 0.125 0.1875]] cellpar = Cell([14.10442156381342, 9.97333213353063, 19.946664268050803]) forces = [[-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10]] stress = [2.09588070e-11 1.83604452e-11 3.42505794e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.39646665309054746 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.56244224 0.47462599 0.96861895] [0.56259607 0.42231653 0.84405628] [0.68756342 0.30502077 0.84383364] [0.56289625 0.14467979 0.71844491]] spacegroup = 70 cell = [[15.6083, 0, 0], [0, 1.776, 0], [0, 0, 31.043]] ========================================= Step Time Energy fmax BFGS: 0 13:12:18 956.063225 25.063980 BFGS: 1 13:12:19 953.622159 25.001158 BFGS: 2 13:12:19 951.277032 24.937458 BFGS: 3 13:12:20 948.968238 24.873524 BFGS: 4 13:12:20 946.678718 24.809513 BFGS: 5 13:12:21 944.400946 24.745514 BFGS: 6 13:12:21 942.130897 24.681576 BFGS: 7 13:12:21 939.866185 24.617731 BFGS: 8 13:12:21 937.605323 24.553999 BFGS: 9 13:12:22 935.347363 24.490393 BFGS: 10 13:12:22 933.091689 24.426923 BFGS: 11 13:12:22 930.837903 24.363594 BFGS: 12 13:12:23 928.585744 24.300411 BFGS: 13 13:12:23 926.335041 24.237377 BFGS: 14 13:12:23 924.085679 24.174495 BFGS: 15 13:12:24 921.837575 24.111765 BFGS: 16 13:12:24 919.590665 24.049191 BFGS: 17 13:12:24 917.344889 23.986774 BFGS: 18 13:12:24 915.100181 23.924516 BFGS: 19 13:12:24 912.856461 23.862421 BFGS: 20 13:12:25 910.613628 23.800491 BFGS: 21 13:12:25 908.371548 23.738730 BFGS: 22 13:12:26 906.130049 23.677144 BFGS: 23 13:12:26 903.888915 23.615739 BFGS: 24 13:12:26 901.647877 23.554523 BFGS: 25 13:12:26 899.406617 23.493506 BFGS: 26 13:12:27 897.164777 23.432697 BFGS: 27 13:12:27 894.921980 23.372107 BFGS: 28 13:12:27 892.677874 23.311748 BFGS: 29 13:12:28 890.432191 23.251629 BFGS: 30 13:12:28 888.184819 23.191757 BFGS: 31 13:12:28 885.935870 23.132133 BFGS: 32 13:12:29 883.685710 23.072753 BFGS: 33 13:12:29 881.434896 23.013607 BFGS: 34 13:12:29 879.183937 22.954684 BFGS: 35 13:12:30 876.932992 22.895981 BFGS: 36 13:12:30 874.682190 22.837494 BFGS: 37 13:12:30 872.431665 22.779221 BFGS: 38 13:12:30 870.181544 22.721161 BFGS: 39 13:12:31 867.931957 22.663311 BFGS: 40 13:12:31 865.683029 22.605671 BFGS: 41 13:12:31 863.434886 22.548240 BFGS: 42 13:12:32 861.187650 22.491017 BFGS: 43 13:12:32 858.941440 22.434002 BFGS: 44 13:12:32 856.696375 22.377196 BFGS: 45 13:12:32 854.452569 22.320598 BFGS: 46 13:12:33 852.210137 22.264209 BFGS: 47 13:12:33 849.969187 22.208030 BFGS: 48 13:12:33 847.729826 22.152063 BFGS: 49 13:12:34 845.492157 22.096309 BFGS: 50 13:12:34 843.256278 22.040770 BFGS: 51 13:12:34 841.022283 21.985448 BFGS: 52 13:12:34 838.790259 21.930345 BFGS: 53 13:12:35 836.560288 21.875463 BFGS: 54 13:12:35 834.332442 21.820805 BFGS: 55 13:12:35 832.106786 21.766375 BFGS: 56 13:12:36 829.883374 21.712173 BFGS: 57 13:12:36 827.662246 21.658203 BFGS: 58 13:12:36 825.443431 21.604469 BFGS: 59 13:12:37 823.226942 21.550971 BFGS: 60 13:12:37 821.012775 21.497713 BFGS: 61 13:12:37 818.800906 21.444697 BFGS: 62 13:12:37 816.591292 21.391926 BFGS: 63 13:12:37 814.383869 21.339400 BFGS: 64 13:12:37 812.178550 21.287122 BFGS: 65 13:12:37 809.975228 21.235093 BFGS: 66 13:12:38 807.773776 21.183315 BFGS: 67 13:12:38 805.574048 21.131787 BFGS: 68 13:12:38 803.375885 21.080511 BFGS: 69 13:12:38 801.179121 21.029487 BFGS: 70 13:12:38 798.983586 20.978714 BFGS: 71 13:12:38 796.789113 20.928193 BFGS: 72 13:12:38 794.595548 20.877921 BFGS: 73 13:12:39 792.402752 20.827900 BFGS: 74 13:12:39 790.210607 20.778126 BFGS: 75 13:12:39 788.019019 20.728600 BFGS: 76 13:12:39 785.827920 20.679318 BFGS: 77 13:12:39 783.637267 20.630280 BFGS: 78 13:12:39 781.447040 20.581485 BFGS: 79 13:12:39 779.257239 20.532929 BFGS: 80 13:12:40 777.067883 20.484613 BFGS: 81 13:12:40 774.879007 20.436535 BFGS: 82 13:12:40 772.690658 20.388695 BFGS: 83 13:12:40 770.502897 20.341091 BFGS: 84 13:12:40 768.315792 20.293725 BFGS: 85 13:12:41 766.129422 20.246595 BFGS: 86 13:12:41 763.943873 20.199704 BFGS: 87 13:12:41 761.759235 20.153052 BFGS: 88 13:12:41 759.575609 20.106641 BFGS: 89 13:12:41 757.393097 20.060472 BFGS: 90 13:12:42 755.211807 20.014547 BFGS: 91 13:12:42 753.031854 19.968869 BFGS: 92 13:12:42 750.853355 19.923438 BFGS: 93 13:12:42 748.676431 19.878257 BFGS: 94 13:12:42 746.501209 19.833327 BFGS: 95 13:12:42 744.327821 19.788649 BFGS: 96 13:12:43 742.156402 19.744223 BFGS: 97 13:12:43 739.987093 19.700049 BFGS: 98 13:12:43 737.820040 19.656127 BFGS: 99 13:12:43 735.655393 19.612457 BFGS: 100 13:12:43 733.493310 19.569036 BFGS: 101 13:12:43 731.333953 19.525864 BFGS: 102 13:12:44 729.177489 19.482940 BFGS: 103 13:12:44 727.024091 19.440261 BFGS: 104 13:12:44 724.873939 19.397825 BFGS: 105 13:12:44 722.727217 19.355632 BFGS: 106 13:12:44 720.584114 19.313679 BFGS: 107 13:12:44 718.444826 19.271963 BFGS: 108 13:12:45 716.309551 19.230483 BFGS: 109 13:12:45 714.178495 19.189236 BFGS: 110 13:12:45 712.051868 19.148220 BFGS: 111 13:12:45 709.929884 19.107431 BFGS: 112 13:12:45 707.812763 19.066867 BFGS: 113 13:12:45 705.700726 19.026525 BFGS: 114 13:12:46 703.594002 18.986400 BFGS: 115 13:12:46 701.492823 18.946490 BFGS: 116 13:12:46 699.397423 18.906791 BFGS: 117 13:12:46 697.308041 18.867299 BFGS: 118 13:12:46 695.224919 18.828009 BFGS: 119 13:12:46 693.148302 18.788917 BFGS: 120 13:12:47 691.078439 18.750018 BFGS: 121 13:12:47 689.015578 18.711306 BFGS: 122 13:12:47 686.959973 18.672778 BFGS: 123 13:12:47 684.911877 18.634426 BFGS: 124 13:12:47 682.871546 18.596246 BFGS: 125 13:12:48 680.839236 18.558230 BFGS: 126 13:12:48 678.815204 18.520374 BFGS: 127 13:12:48 676.799706 18.482669 BFGS: 128 13:12:48 674.792998 18.445111 BFGS: 129 13:12:48 672.795336 18.407690 BFGS: 130 13:12:48 670.806973 18.370401 BFGS: 131 13:12:48 668.828160 18.333236 BFGS: 132 13:12:49 666.859145 18.296187 BFGS: 133 13:12:49 664.900172 18.259247 BFGS: 134 13:12:49 662.951482 18.222409 BFGS: 135 13:12:49 661.013308 18.185664 BFGS: 136 13:12:49 659.085879 18.149006 BFGS: 137 13:12:49 657.169418 18.112425 BFGS: 138 13:12:50 655.264139 18.075916 BFGS: 139 13:12:50 653.370247 18.039470 BFGS: 140 13:12:50 651.487940 18.003080 BFGS: 141 13:12:50 649.617403 17.966740 BFGS: 142 13:12:50 647.758813 17.930443 BFGS: 143 13:12:51 645.912334 17.894181 BFGS: 144 13:12:51 644.078118 17.857950 BFGS: 145 13:12:51 642.256304 17.821744 BFGS: 146 13:12:51 640.447018 17.785558 BFGS: 147 13:12:51 638.650370 17.749386 BFGS: 148 13:12:51 636.866458 17.713225 BFGS: 149 13:12:52 635.095364 17.677072 BFGS: 150 13:12:52 633.337154 17.640923 BFGS: 151 13:12:52 631.591880 17.604775 BFGS: 152 13:12:52 629.859578 17.568628 BFGS: 153 13:12:52 628.140268 17.532478 BFGS: 154 13:12:53 626.433957 17.496326 BFGS: 155 13:12:53 624.740632 17.460172 BFGS: 156 13:12:53 623.060271 17.424014 BFGS: 157 13:12:53 621.392835 17.387855 BFGS: 158 13:12:54 619.738270 17.351695 BFGS: 159 13:12:54 618.096510 17.315534 BFGS: 160 13:12:54 616.467478 17.279375 BFGS: 161 13:12:54 614.851083 17.243220 BFGS: 162 13:12:54 613.247224 17.207070 BFGS: 163 13:12:54 611.655790 17.170928 BFGS: 164 13:12:55 610.076661 17.134796 BFGS: 165 13:12:55 608.509707 17.098676 BFGS: 166 13:12:55 606.954792 17.062569 BFGS: 167 13:12:56 605.411775 17.026479 BFGS: 168 13:12:56 603.880505 16.990408 BFGS: 169 13:12:56 602.360831 16.954356 BFGS: 170 13:12:56 600.852594 16.918326 BFGS: 171 13:12:57 599.355634 16.882320 BFGS: 172 13:12:57 597.869787 16.846338 BFGS: 173 13:12:57 596.394889 16.810383 BFGS: 174 13:12:57 594.930773 16.774455 BFGS: 175 13:12:57 593.477272 16.738556 BFGS: 176 13:12:58 592.034217 16.702686 BFGS: 177 13:12:58 590.601442 16.666847 BFGS: 178 13:12:58 589.178778 16.631039 BFGS: 179 13:12:58 587.766061 16.595263 BFGS: 180 13:12:59 586.363124 16.559520 BFGS: 181 13:12:59 584.969803 16.523811 BFGS: 182 13:12:59 583.585937 16.488137 BFGS: 183 13:12:59 582.211365 16.452498 BFGS: 184 13:13:00 580.845927 16.416895 BFGS: 185 13:13:00 579.489468 16.381329 BFGS: 186 13:13:00 578.141833 16.345800 BFGS: 187 13:13:00 576.802870 16.310310 BFGS: 188 13:13:01 575.472429 16.274859 BFGS: 189 13:13:01 574.150362 16.239448 BFGS: 190 13:13:01 572.836525 16.204078 BFGS: 191 13:13:01 571.530774 16.168750 BFGS: 192 13:13:01 570.232971 16.133463 BFGS: 193 13:13:02 568.942977 16.098220 BFGS: 194 13:13:02 567.660658 16.063021 BFGS: 195 13:13:02 566.385881 16.027866 BFGS: 196 13:13:02 565.118516 15.992757 BFGS: 197 13:13:03 563.858436 15.957694 BFGS: 198 13:13:03 562.605516 15.922677 BFGS: 199 13:13:03 561.359632 15.887708 BFGS: 200 13:13:03 560.120665 15.852787 BFGS: 201 13:13:03 558.888498 15.817915 BFGS: 202 13:13:04 557.663013 15.783093 BFGS: 203 13:13:04 556.444098 15.748321 BFGS: 204 13:13:04 555.231641 15.713600 BFGS: 205 13:13:04 554.025534 15.678930 BFGS: 206 13:13:04 552.825669 15.644312 BFGS: 207 13:13:05 551.631941 15.609747 BFGS: 208 13:13:05 550.444247 15.575236 BFGS: 209 13:13:05 549.262486 15.540778 BFGS: 210 13:13:05 548.086558 15.506375 BFGS: 211 13:13:06 546.916366 15.472026 BFGS: 212 13:13:06 545.751813 15.437734 BFGS: 213 13:13:06 544.592807 15.403497 BFGS: 214 13:13:06 543.439253 15.369317 BFGS: 215 13:13:06 542.291061 15.335194 BFGS: 216 13:13:07 541.148141 15.301128 BFGS: 217 13:13:07 540.010405 15.267121 BFGS: 218 13:13:07 538.877767 15.233172 BFGS: 219 13:13:07 537.750141 15.199281 BFGS: 220 13:13:08 536.627442 15.165450 BFGS: 221 13:13:08 535.509589 15.131679 BFGS: 222 13:13:08 534.396499 15.097968 BFGS: 223 13:13:08 533.288093 15.064317 BFGS: 224 13:13:08 532.184290 15.030726 BFGS: 225 13:13:09 531.085013 14.997197 BFGS: 226 13:13:09 529.990184 14.963729 BFGS: 227 13:13:09 528.899728 14.930323 BFGS: 228 13:13:09 527.813569 14.896979 BFGS: 229 13:13:09 526.731633 14.863696 BFGS: 230 13:13:10 525.653848 14.830476 BFGS: 231 13:13:10 524.580140 14.797318 BFGS: 232 13:13:10 523.510439 14.764223 BFGS: 233 13:13:10 522.444674 14.731190 BFGS: 234 13:13:11 521.382775 14.698220 BFGS: 235 13:13:11 520.324675 14.665312 BFGS: 236 13:13:11 519.270304 14.632467 BFGS: 237 13:13:11 518.219597 14.599684 BFGS: 238 13:13:11 517.172486 14.566963 BFGS: 239 13:13:12 516.128907 14.534304 BFGS: 240 13:13:12 515.088795 14.501708 BFGS: 241 13:13:12 514.052087 14.469172 BFGS: 242 13:13:12 513.018720 14.436698 BFGS: 243 13:13:13 511.988631 14.404284 BFGS: 244 13:13:13 510.961761 14.371931 BFGS: 245 13:13:13 509.938048 14.339636 BFGS: 246 13:13:13 508.917433 14.307401 BFGS: 247 13:13:13 507.899859 14.275224 BFGS: 248 13:13:14 506.885267 14.243105 BFGS: 249 13:13:14 505.873601 14.211041 BFGS: 250 13:13:14 504.864806 14.179034 BFGS: 251 13:13:14 503.858827 14.147081 BFGS: 252 13:13:14 502.855610 14.115181 BFGS: 253 13:13:14 501.855104 14.083334 BFGS: 254 13:13:15 500.857255 14.051538 BFGS: 255 13:13:15 499.862015 14.019792 BFGS: 256 13:13:15 498.869332 13.988095 BFGS: 257 13:13:15 497.879160 13.956445 BFGS: 258 13:13:15 496.891451 13.924841 BFGS: 259 13:13:15 495.906157 13.893281 BFGS: 260 13:13:16 494.923235 13.861765 BFGS: 261 13:13:16 493.942640 13.830290 BFGS: 262 13:13:16 492.964329 13.798856 BFGS: 263 13:13:16 491.988259 13.767461 BFGS: 264 13:13:16 491.014389 13.736104 BFGS: 265 13:13:16 490.042679 13.704783 BFGS: 266 13:13:17 489.073090 13.673499 BFGS: 267 13:13:17 488.105581 13.642249 BFGS: 268 13:13:17 487.140116 13.611033 BFGS: 269 13:13:17 486.176657 13.579850 BFGS: 270 13:13:17 485.215165 13.548701 BFGS: 271 13:13:18 484.255606 13.517584 BFGS: 272 13:13:18 483.297941 13.486500 BFGS: 273 13:13:18 482.342136 13.455449 BFGS: 274 13:13:18 481.388152 13.424433 BFGS: 275 13:13:18 480.435954 13.393451 BFGS: 276 13:13:18 479.485504 13.362504 BFGS: 277 13:13:19 478.536765 13.331595 BFGS: 278 13:13:19 477.589699 13.300725 BFGS: 279 13:13:19 476.644268 13.269895 BFGS: 280 13:13:19 475.700430 13.239108 BFGS: 281 13:13:19 474.758148 13.208366 BFGS: 282 13:13:20 473.817378 13.177672 BFGS: 283 13:13:20 472.878079 13.147027 BFGS: 284 13:13:20 471.940207 13.116434 BFGS: 285 13:13:20 471.003718 13.085895 BFGS: 286 13:13:20 470.068568 13.055412 BFGS: 287 13:13:20 469.134710 13.024988 BFGS: 288 13:13:21 468.202099 12.994624 BFGS: 289 13:13:21 467.270686 12.964320 BFGS: 290 13:13:21 466.340425 12.934080 BFGS: 291 13:13:21 465.411268 12.903902 BFGS: 292 13:13:21 464.483168 12.873788 BFGS: 293 13:13:22 463.556077 12.843738 BFGS: 294 13:13:22 462.629948 12.813751 BFGS: 295 13:13:22 461.704733 12.783829 BFGS: 296 13:13:22 460.780386 12.753969 BFGS: 297 13:13:23 459.856860 12.724172 BFGS: 298 13:13:23 458.934109 12.694438 BFGS: 299 13:13:23 458.012087 12.664764 BFGS: 300 13:13:23 457.090750 12.635151 BFGS: 301 13:13:23 456.170053 12.605597 BFGS: 302 13:13:24 455.249953 12.576101 BFGS: 303 13:13:24 454.330405 12.546662 BFGS: 304 13:13:24 453.411367 12.517278 BFGS: 305 13:13:24 452.492799 12.487948 BFGS: 306 13:13:25 451.574658 12.458670 BFGS: 307 13:13:25 450.656905 12.429442 BFGS: 308 13:13:25 449.739500 12.400262 BFGS: 309 13:13:25 448.822406 12.371129 BFGS: 310 13:13:25 447.905584 12.342040 BFGS: 311 13:13:26 446.989000 12.312992 BFGS: 312 13:13:26 446.072617 12.283985 BFGS: 313 13:13:26 445.156402 12.255015 BFGS: 314 13:13:26 444.240322 12.226080 BFGS: 315 13:13:26 443.324345 12.197178 BFGS: 316 13:13:27 442.408440 12.168307 BFGS: 317 13:13:27 441.492578 12.139464 BFGS: 318 13:13:27 440.576732 12.110648 BFGS: 319 13:13:27 439.660874 12.081856 BFGS: 320 13:13:27 438.744980 12.053086 BFGS: 321 13:13:28 437.829023 12.024337 BFGS: 322 13:13:28 436.912983 11.995607 BFGS: 323 13:13:28 435.996837 11.966894 BFGS: 324 13:13:28 435.080564 11.938197 BFGS: 325 13:13:29 434.164146 11.909515 BFGS: 326 13:13:29 433.247564 11.880848 BFGS: 327 13:13:29 432.330802 11.852194 BFGS: 328 13:13:29 431.413844 11.823553 BFGS: 329 13:13:29 430.496675 11.794927 BFGS: 330 13:13:30 429.579283 11.766314 BFGS: 331 13:13:30 428.661654 11.737716 BFGS: 332 13:13:30 427.743779 11.709134 BFGS: 333 13:13:30 426.825645 11.680569 BFGS: 334 13:13:30 425.907244 11.652024 BFGS: 335 13:13:31 424.988567 11.623499 BFGS: 336 13:13:31 424.069606 11.594998 BFGS: 337 13:13:31 423.150354 11.566522 BFGS: 338 13:13:31 422.230805 11.538073 BFGS: 339 13:13:31 421.310953 11.509655 BFGS: 340 13:13:32 420.390791 11.481268 BFGS: 341 13:13:32 419.470316 11.452915 BFGS: 342 13:13:32 418.549522 11.424598 BFGS: 343 13:13:32 417.628405 11.396318 BFGS: 344 13:13:32 416.706961 11.368076 BFGS: 345 13:13:33 415.785184 11.339871 BFGS: 346 13:13:33 414.863072 11.311706 BFGS: 347 13:13:33 413.940620 11.283577 BFGS: 348 13:13:33 413.017825 11.255486 BFGS: 349 13:13:33 412.094682 11.227431 BFGS: 350 13:13:34 411.171187 11.199411 BFGS: 351 13:13:34 410.247338 11.171423 BFGS: 352 13:13:34 409.323131 11.143468 BFGS: 353 13:13:34 408.398561 11.115543 BFGS: 354 13:13:34 407.473625 11.087648 BFGS: 355 13:13:35 406.548318 11.059783 BFGS: 356 13:13:35 405.622637 11.031947 BFGS: 357 13:13:35 404.696575 11.004141 BFGS: 358 13:13:35 403.770127 10.976366 BFGS: 359 13:13:35 402.843286 10.948624 BFGS: 360 13:13:36 401.916047 10.920917 BFGS: 361 13:13:36 400.988400 10.893247 BFGS: 362 13:13:36 400.060338 10.865619 BFGS: 363 13:13:36 399.131852 10.838034 BFGS: 364 13:13:36 398.202934 10.810497 BFGS: 365 13:13:37 397.273575 10.783012 BFGS: 366 13:13:37 396.343769 10.755581 BFGS: 367 13:13:37 395.413508 10.728209 BFGS: 368 13:13:37 394.482789 10.700898 BFGS: 369 13:13:37 393.551609 10.673652 BFGS: 370 13:13:37 392.619968 10.646473 BFGS: 371 13:13:38 391.687873 10.619363 BFGS: 372 13:13:38 390.755329 10.592325 BFGS: 373 13:13:38 389.822351 10.565360 BFGS: 374 13:13:38 388.888955 10.538469 BFGS: 375 13:13:38 387.955163 10.511653 BFGS: 376 13:13:38 387.021003 10.484913 BFGS: 377 13:13:39 386.086505 10.458249 BFGS: 378 13:13:39 385.151706 10.431660 BFGS: 379 13:13:39 384.216647 10.405147 BFGS: 380 13:13:39 383.281371 10.378709 BFGS: 381 13:13:39 382.345927 10.352344 BFGS: 382 13:13:40 381.410364 10.326051 BFGS: 383 13:13:40 380.474735 10.299828 BFGS: 384 13:13:40 379.539095 10.273672 BFGS: 385 13:13:40 378.603499 10.247581 BFGS: 386 13:13:40 377.668005 10.221553 BFGS: 387 13:13:40 376.732669 10.195585 BFGS: 388 13:13:41 375.797550 10.169674 BFGS: 389 13:13:41 374.862707 10.143817 BFGS: 390 13:13:41 373.928201 10.118013 BFGS: 391 13:13:41 372.994090 10.092258 BFGS: 392 13:13:41 372.060434 10.066552 BFGS: 393 13:13:41 371.127293 10.040893 BFGS: 394 13:13:42 370.194725 10.015281 BFGS: 395 13:13:42 369.262788 9.989716 BFGS: 396 13:13:42 368.331538 9.964200 BFGS: 397 13:13:42 367.401029 9.938736 BFGS: 398 13:13:42 366.471311 9.913325 BFGS: 399 13:13:43 365.542433 9.887973 BFGS: 400 13:13:43 364.614440 9.862684 BFGS: 401 13:13:43 363.687374 9.837463 BFGS: 402 13:13:43 362.761272 9.812318 BFGS: 403 13:13:43 361.836168 9.787253 BFGS: 404 13:13:43 360.912091 9.762277 BFGS: 405 13:13:44 359.989066 9.737393 BFGS: 406 13:13:44 359.067114 9.712610 BFGS: 407 13:13:44 358.146254 9.687930 BFGS: 408 13:13:44 357.226499 9.663357 BFGS: 409 13:13:44 356.307859 9.638894 BFGS: 410 13:13:44 355.390343 9.614543 BFGS: 411 13:13:45 354.473955 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48.370232 2.758401 BFGS: 976 13:15:59 47.746677 2.751887 BFGS: 977 13:15:59 47.130358 2.745331 BFGS: 978 13:16:00 46.521319 2.738738 BFGS: 979 13:16:00 45.919588 2.732112 BFGS: 980 13:16:00 45.325177 2.725459 BFGS: 981 13:16:00 44.738086 2.718785 BFGS: 982 13:16:00 44.158300 2.712094 BFGS: 983 13:16:01 43.585792 2.705393 BFGS: 984 13:16:01 43.020524 2.698685 BFGS: 985 13:16:01 42.462446 2.691977 BFGS: 986 13:16:01 41.911500 2.685272 BFGS: 987 13:16:02 41.367619 2.678576 BFGS: 988 13:16:02 40.830728 2.671892 BFGS: 989 13:16:02 40.300744 2.665224 BFGS: 990 13:16:02 39.777579 2.658575 BFGS: 991 13:16:02 39.261141 2.651949 BFGS: 992 13:16:03 38.751329 2.645347 BFGS: 993 13:16:03 38.248044 2.638773 BFGS: 994 13:16:03 37.751180 2.632227 BFGS: 995 13:16:03 37.260631 2.625711 BFGS: 996 13:16:04 36.776287 2.619227 BFGS: 997 13:16:04 36.298039 2.612775 BFGS: 998 13:16:04 35.825777 2.606356 BFGS: 999 13:16:04 35.359389 2.599971 BFGS: 1000 13:16:04 34.898766 2.593619 BFGS: 1001 13:16:05 34.443798 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2213 13:20:27 -49.277525 0.165671 BFGS: 2214 13:20:27 -49.298324 0.168770 BFGS: 2215 13:20:27 -49.317851 0.173281 BFGS: 2216 13:20:27 -49.338029 0.177592 BFGS: 2217 13:20:27 -49.356891 0.182507 BFGS: 2218 13:20:28 -49.376974 0.187179 BFGS: 2219 13:20:28 -49.395822 0.192534 BFGS: 2220 13:20:28 -49.416332 0.197699 BFGS: 2221 13:20:28 -49.435970 0.203536 BFGS: 2222 13:20:29 -49.457495 0.209340 BFGS: 2223 13:20:29 -49.478744 0.215740 BFGS: 2224 13:20:29 -49.501968 0.222283 BFGS: 2225 13:20:29 -49.525531 0.229343 BFGS: 2226 13:20:29 -49.551096 0.236664 BFGS: 2227 13:20:30 -49.577482 0.244424 BFGS: 2228 13:20:30 -49.605836 0.252469 BFGS: 2229 13:20:30 -49.635306 0.260843 BFGS: 2230 13:20:30 -49.666627 0.269416 BFGS: 2231 13:20:31 -49.699171 0.278146 BFGS: 2232 13:20:31 -49.733364 0.286893 BFGS: 2233 13:20:31 -49.768728 0.295559 BFGS: 2234 13:20:31 -49.805461 0.303989 BFGS: 2235 13:20:31 -49.843175 0.312064 BFGS: 2236 13:20:32 -49.881906 0.319629 BFGS: 2237 13:20:32 -49.921320 0.326569 BFGS: 2238 13:20:32 -49.961358 0.332748 BFGS: 2239 13:20:32 -50.001723 0.338068 BFGS: 2240 13:20:33 -50.042300 0.342419 BFGS: 2241 13:20:33 -50.082811 0.345725 BFGS: 2242 13:20:33 -50.123116 0.347895 BFGS: 2243 13:20:33 -50.162954 0.348869 BFGS: 2244 13:20:33 -50.202182 0.348557 BFGS: 2245 13:20:34 -50.240569 0.346891 BFGS: 2246 13:20:34 -50.277992 0.343756 BFGS: 2247 13:20:34 -50.314267 0.339034 BFGS: 2248 13:20:34 -50.349324 0.332515 BFGS: 2249 13:20:34 -50.383043 0.323938 BFGS: 2250 13:20:35 -50.415447 0.312810 BFGS: 2251 13:20:35 -50.446549 0.298345 BFGS: 2252 13:20:35 -50.476731 0.278702 BFGS: 2253 13:20:35 -50.507011 0.248553 BFGS: 2254 13:20:36 -50.532659 0.223403 BFGS: 2255 13:20:36 -50.561996 0.227028 BFGS: 2256 13:20:36 -50.583069 0.229960 BFGS: 2257 13:20:36 -50.602461 0.232680 BFGS: 2258 13:20:36 -50.620433 0.235757 BFGS: 2259 13:20:37 -50.638256 0.238506 BFGS: 2260 13:20:37 -50.655067 0.241490 BFGS: 2261 13:20:37 -50.672104 0.243878 BFGS: 2262 13:20:37 -50.688166 0.246461 BFGS: 2263 13:20:37 -50.704678 0.248289 BFGS: 2264 13:20:37 -50.720233 0.250343 BFGS: 2265 13:20:38 -50.736388 0.251593 BFGS: 2266 13:20:38 -50.751676 0.253102 BFGS: 2267 13:20:38 -50.767655 0.253853 BFGS: 2268 13:20:38 -50.782955 0.254870 BFGS: 2269 13:20:39 -50.799020 0.255233 BFGS: 2270 13:20:39 -50.814685 0.255853 BFGS: 2271 13:20:39 -50.831303 0.255934 BFGS: 2272 13:20:39 -50.847992 0.256291 BFGS: 2273 13:20:40 -50.866447 0.256207 BFGS: 2274 13:20:40 -50.886837 0.256645 BFGS: 2275 13:20:40 -50.912543 0.256947 BFGS: 2276 13:20:41 -50.935572 0.258786 BFGS: 2277 13:20:41 -50.952450 0.260159 BFGS: 2278 13:20:41 -50.967584 0.261402 BFGS: 2279 13:20:42 -50.981326 0.261909 BFGS: 2280 13:20:42 -50.994123 0.261934 BFGS: 2281 13:20:42 -51.005977 0.261320 BFGS: 2282 13:20:42 -51.017086 0.260250 BFGS: 2283 13:20:43 -51.027455 0.258644 BFGS: 2284 13:20:43 -51.037200 0.256608 BFGS: 2285 13:20:43 -51.046335 0.254086 BFGS: 2286 13:20:44 -51.054936 0.251144 BFGS: 2287 13:20:44 -51.063024 0.247739 BFGS: 2288 13:20:44 -51.070658 0.243916 BFGS: 2289 13:20:45 -51.077859 0.239641 BFGS: 2290 13:20:45 -51.084677 0.234947 BFGS: 2291 13:20:45 -51.091129 0.229800 BFGS: 2292 13:20:45 -51.097256 0.224226 BFGS: 2293 13:20:46 -51.103068 0.218158 BFGS: 2294 13:20:46 -51.108553 0.211615 BFGS: 2295 13:20:46 -51.113372 0.204929 BFGS: 2296 13:20:46 -51.116812 0.200624 BFGS: 2297 13:20:46 -51.119907 0.197852 BFGS: 2298 13:20:47 -51.122480 0.196266 BFGS: 2299 13:20:47 -51.123920 0.195011 BFGS: 2300 13:20:47 -51.125059 0.193580 BFGS: 2301 13:20:47 -51.126538 0.189793 BFGS: 2302 13:20:48 -51.129128 0.183210 BFGS: 2303 13:20:48 -51.132781 0.171643 BFGS: 2304 13:20:48 -51.136573 0.163226 BFGS: 2305 13:20:48 -51.140755 0.154056 BFGS: 2306 13:20:49 -51.146834 0.147395 BFGS: 2307 13:20:49 -51.155132 0.142476 BFGS: 2308 13:20:49 -51.168202 0.135144 BFGS: 2309 13:20:49 -51.187049 0.126457 BFGS: 2310 13:20:49 -51.216728 0.113612 BFGS: 2311 13:20:50 -51.263710 0.094431 BFGS: 2312 13:20:50 -51.301161 0.079838 BFGS: 2313 13:20:50 -51.327032 0.070667 BFGS: 2314 13:20:50 -51.348016 0.063818 BFGS: 2315 13:20:50 -51.366269 0.058637 BFGS: 2316 13:20:51 -51.382601 0.058945 BFGS: 2317 13:20:51 -51.397447 0.059271 BFGS: 2318 13:20:51 -51.411020 0.059621 BFGS: 2319 13:20:51 -51.423458 0.059992 BFGS: 2320 13:20:51 -51.434838 0.060386 BFGS: 2321 13:20:52 -51.445212 0.060802 BFGS: 2322 13:20:52 -51.454614 0.061242 BFGS: 2323 13:20:52 -51.463068 0.061704 BFGS: 2324 13:20:52 -51.470591 0.062188 BFGS: 2325 13:20:53 -51.477195 0.062695 BFGS: 2326 13:20:53 -51.482891 0.063225 BFGS: 2327 13:20:53 -51.487688 0.063777 BFGS: 2328 13:20:53 -51.491594 0.064352 BFGS: 2329 13:20:53 -51.494621 0.064948 BFGS: 2330 13:20:54 -51.496782 0.065567 BFGS: 2331 13:20:54 -51.498099 0.066207 BFGS: 2332 13:20:54 -51.498626 0.066836 BFGS: 2333 13:20:54 -51.498735 0.066921 BFGS: 2334 13:20:54 -51.499556 0.067408 BFGS: 2335 13:20:55 -51.500487 0.067621 BFGS: 2336 13:20:55 -51.502187 0.067525 BFGS: 2337 13:20:55 -51.504228 0.067095 BFGS: 2338 13:20:55 -51.506527 0.066426 BFGS: 2339 13:20:56 -51.509005 0.065602 BFGS: 2340 13:20:56 -51.511607 0.064677 BFGS: 2341 13:20:56 -51.514298 0.063686 BFGS: 2342 13:20:56 -51.517053 0.062647 BFGS: 2343 13:20:57 -51.519857 0.061573 BFGS: 2344 13:20:57 -51.522697 0.060472 BFGS: 2345 13:20:57 -51.525563 0.059348 BFGS: 2346 13:20:57 -51.528445 0.058205 BFGS: 2347 13:20:58 -51.531337 0.057046 BFGS: 2348 13:20:58 -51.534230 0.055872 BFGS: 2349 13:20:58 -51.537119 0.055720 BFGS: 2350 13:20:58 -51.539997 0.055639 BFGS: 2351 13:20:58 -51.542859 0.055560 BFGS: 2352 13:20:59 -51.545699 0.055484 BFGS: 2353 13:20:59 -51.548512 0.055409 BFGS: 2354 13:20:59 -51.551294 0.055336 BFGS: 2355 13:20:59 -51.554041 0.055264 BFGS: 2356 13:21:00 -51.556748 0.055194 BFGS: 2357 13:21:00 -51.559412 0.055124 BFGS: 2358 13:21:00 -51.562031 0.055056 BFGS: 2359 13:21:00 -51.564600 0.054989 BFGS: 2360 13:21:00 -51.567118 0.054922 BFGS: 2361 13:21:01 -51.569582 0.054857 BFGS: 2362 13:21:01 -51.571990 0.054792 BFGS: 2363 13:21:01 -51.574340 0.054727 BFGS: 2364 13:21:01 -51.576632 0.054663 BFGS: 2365 13:21:02 -51.578862 0.054600 BFGS: 2366 13:21:02 -51.581030 0.054537 BFGS: 2367 13:21:02 -51.583135 0.054474 BFGS: 2368 13:21:02 -51.585176 0.054412 BFGS: 2369 13:21:02 -51.587152 0.054349 BFGS: 2370 13:21:03 -51.589061 0.054288 BFGS: 2371 13:21:03 -51.590905 0.054226 BFGS: 2372 13:21:03 -51.592681 0.054164 BFGS: 2373 13:21:03 -51.594390 0.054103 BFGS: 2374 13:21:03 -51.596030 0.054042 BFGS: 2375 13:21:04 -51.597603 0.053981 BFGS: 2376 13:21:04 -51.599106 0.053920 BFGS: 2377 13:21:04 -51.600540 0.053859 BFGS: 2378 13:21:04 -51.601905 0.053798 BFGS: 2379 13:21:04 -51.603200 0.053737 BFGS: 2380 13:21:05 -51.604425 0.053676 BFGS: 2381 13:21:05 -51.605581 0.053615 BFGS: 2382 13:21:05 -51.606666 0.053555 BFGS: 2383 13:21:05 -51.607681 0.053494 BFGS: 2384 13:21:06 -51.608626 0.053433 BFGS: 2385 13:21:06 -51.609500 0.053372 BFGS: 2386 13:21:06 -51.610304 0.053311 BFGS: 2387 13:21:06 -51.611037 0.053249 BFGS: 2388 13:21:07 -51.611700 0.053188 BFGS: 2389 13:21:07 -51.612293 0.053126 BFGS: 2390 13:21:07 -51.612815 0.053064 BFGS: 2391 13:21:07 -51.613268 0.053002 BFGS: 2392 13:21:07 -51.613651 0.052939 BFGS: 2393 13:21:08 -51.613964 0.052875 BFGS: 2394 13:21:08 -51.614209 0.052811 BFGS: 2395 13:21:08 -51.614387 0.052745 BFGS: 2396 13:21:08 -51.614499 0.052678 BFGS: 2397 13:21:08 -51.614553 0.052605 BFGS: 2398 13:21:09 -51.614567 0.052580 BFGS: 2399 13:21:09 -51.614607 0.052477 BFGS: 2400 13:21:09 -51.614654 0.052382 BFGS: 2401 13:21:09 -51.614824 0.052101 BFGS: 2402 13:21:10 -51.615119 0.051728 BFGS: 2403 13:21:10 -51.615619 0.051236 BFGS: 2404 13:21:10 -51.616395 0.050606 BFGS: 2405 13:21:10 -51.617520 0.049817 BFGS: 2406 13:21:11 -51.619008 0.048885 BFGS: 2407 13:21:11 -51.620609 0.047974 BFGS: 2408 13:21:11 -51.622313 0.047081 BFGS: 2409 13:21:11 -51.624106 0.046205 BFGS: 2410 13:21:11 -51.625978 0.045345 BFGS: 2411 13:21:12 -51.627917 0.044498 BFGS: 2412 13:21:12 -51.629913 0.043664 BFGS: 2413 13:21:12 -51.631958 0.042842 BFGS: 2414 13:21:12 -51.634044 0.042029 BFGS: 2415 13:21:13 -51.636163 0.041226 BFGS: 2416 13:21:13 -51.638309 0.040432 BFGS: 2417 13:21:13 -51.640476 0.039646 BFGS: 2418 13:21:13 -51.642657 0.038867 BFGS: 2419 13:21:14 -51.644848 0.038094 BFGS: 2420 13:21:14 -51.647044 0.037328 BFGS: 2421 13:21:14 -51.649240 0.036568 BFGS: 2422 13:21:14 -51.651431 0.035812 BFGS: 2423 13:21:14 -51.653613 0.035062 BFGS: 2424 13:21:15 -51.655783 0.034316 BFGS: 2425 13:21:15 -51.657937 0.033574 BFGS: 2426 13:21:15 -51.660071 0.032835 BFGS: 2427 13:21:16 -51.662182 0.032101 BFGS: 2428 13:21:16 -51.664268 0.031369 BFGS: 2429 13:21:16 -51.666326 0.030641 BFGS: 2430 13:21:16 -51.668354 0.029915 BFGS: 2431 13:21:16 -51.670349 0.029192 BFGS: 2432 13:21:17 -51.672310 0.028471 BFGS: 2433 13:21:17 -51.674234 0.027753 BFGS: 2434 13:21:17 -51.676121 0.027037 BFGS: 2435 13:21:17 -51.677968 0.026322 BFGS: 2436 13:21:18 -51.679775 0.025610 BFGS: 2437 13:21:18 -51.681540 0.024899 BFGS: 2438 13:21:18 -51.683263 0.024191 BFGS: 2439 13:21:18 -51.684941 0.023483 BFGS: 2440 13:21:18 -51.686576 0.022777 BFGS: 2441 13:21:19 -51.688165 0.022073 BFGS: 2442 13:21:19 -51.689708 0.021370 BFGS: 2443 13:21:19 -51.691206 0.020668 BFGS: 2444 13:21:19 -51.692656 0.019968 BFGS: 2445 13:21:20 -51.694059 0.019269 BFGS: 2446 13:21:20 -51.695414 0.018570 BFGS: 2447 13:21:20 -51.696721 0.017873 BFGS: 2448 13:21:20 -51.697981 0.017178 BFGS: 2449 13:21:21 -51.699191 0.016483 BFGS: 2450 13:21:21 -51.700353 0.015789 BFGS: 2451 13:21:21 -51.701466 0.015096 BFGS: 2452 13:21:21 -51.702530 0.014404 BFGS: 2453 13:21:22 -51.703545 0.013713 BFGS: 2454 13:21:22 -51.704510 0.013023 BFGS: 2455 13:21:22 -51.705426 0.012334 BFGS: 2456 13:21:22 -51.706293 0.011646 BFGS: 2457 13:21:23 -51.707110 0.010958 BFGS: 2458 13:21:23 -51.707878 0.010271 BFGS: 2459 13:21:23 -51.708596 0.009586 BFGS: 2460 13:21:23 -51.709265 0.008901 BFGS: 2461 13:21:23 -51.709884 0.008216 BFGS: 2462 13:21:24 -51.710454 0.007533 BFGS: 2463 13:21:24 -51.710974 0.006850 BFGS: 2464 13:21:24 -51.711444 0.006167 BFGS: 2465 13:21:24 -51.711865 0.005486 BFGS: 2466 13:21:25 -51.712237 0.004805 BFGS: 2467 13:21:25 -51.712559 0.004125 BFGS: 2468 13:21:25 -51.712832 0.003445 BFGS: 2469 13:21:25 -51.713056 0.002766 BFGS: 2470 13:21:25 -51.713230 0.002087 BFGS: 2471 13:21:26 -51.713355 0.001408 BFGS: 2472 13:21:26 -51.713431 0.000729 BFGS: 2473 13:21:26 -51.713459 0.000049 BFGS: 2474 13:21:26 -51.713459 0.000038 BFGS: 2475 13:21:27 -51.713459 0.000031 BFGS: 2476 13:21:27 -51.713459 0.000004 BFGS: 2477 13:21:27 -51.713459 0.000003 BFGS: 2478 13:21:27 -51.713459 0.000002 BFGS: 2479 13:21:28 -51.713459 0.000002 BFGS: 2480 13:21:28 -51.713459 0.000001 BFGS: 2481 13:21:28 -51.713459 0.000001 BFGS: 2482 13:21:29 -51.713459 0.000000 BFGS: 2483 13:21:29 -51.713459 0.000000 BFGS: 2484 13:21:29 -51.713459 0.000000 BFGS: 2485 13:21:29 -51.713459 0.000000 BFGS: 2486 13:21:30 -51.713459 0.000000 Minimization converged after 2486 steps. Maximum force component: 3.523310888320426e-09 eV/Angstrom Maximum stress component: 3.5972250260707213e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.56316262 0.79003534 0.92685468] [0.43683738 0.20996466 0.92685468] [0.43683738 0.79003534 0.07314532] [0.56316262 0.20996466 0.07314532] [0.68683738 0.45996466 0.32314532] [0.81316262 0.04003534 0.32314532] [0.81316262 0.45996466 0.17685468] [0.68683738 0.04003534 0.17685468] [0.56316262 0.29003534 0.42685468] [0.43683738 0.70996466 0.42685468] [0.43683738 0.29003534 0.57314532] [0.56316262 0.70996466 0.57314532] [0.68683738 0.95996466 0.82314532] [0.81316262 0.54003534 0.82314532] [0.81316262 0.95996466 0.67685468] [0.68683738 0.54003534 0.67685468] [0.06316262 0.79003534 0.42685468] [0.93683738 0.20996466 0.42685468] [0.93683738 0.79003534 0.57314532] [0.06316262 0.20996466 0.57314532] [0.18683738 0.45996466 0.82314532] [0.31316262 0.04003534 0.82314532] [0.31316262 0.45996466 0.67685468] [0.18683738 0.04003534 0.67685468] [0.06316262 0.29003534 0.92685468] [0.93683738 0.70996466 0.92685468] [0.93683738 0.29003534 0.07314532] [0.06316262 0.70996466 0.07314532] [0.18683738 0.95996466 0.32314532] [0.31316262 0.54003534 0.32314532] [0.31316262 0.95996466 0.17685468] [0.18683738 0.54003534 0.17685468] [0.55985728 0.28683722 0.85625607] [0.44014272 0.71316278 0.85625607] [0.44014272 0.28683722 0.14374393] [0.55985728 0.71316278 0.14374393] [0.69014272 0.96316278 0.39374393] [0.80985728 0.53683722 0.39374393] [0.80985728 0.96316278 0.10625607] [0.69014272 0.53683722 0.10625607] [0.55985728 0.78683722 0.35625607] [0.44014272 0.21316278 0.35625607] [0.44014272 0.78683722 0.64374393] [0.55985728 0.21316278 0.64374393] [0.69014272 0.46316278 0.89374393] [0.80985728 0.03683722 0.89374393] [0.80985728 0.46316278 0.60625607] [0.69014272 0.03683722 0.60625607] [0.05985728 0.28683722 0.35625607] [0.94014272 0.71316278 0.35625607] [0.94014272 0.28683722 0.64374393] [0.05985728 0.71316278 0.64374393] [0.19014272 0.96316278 0.89374393] [0.30985728 0.53683722 0.89374393] [0.30985728 0.96316278 0.60625607] [0.19014272 0.53683722 0.60625607] [0.05985728 0.78683722 0.85625607] [0.94014272 0.21316278 0.85625607] [0.94014272 0.78683722 0.14374393] [0.05985728 0.21316278 0.14374393] [0.19014272 0.46316278 0.39374393] [0.30985728 0.03683722 0.39374393] [0.30985728 0.46316278 0.10625607] [0.19014272 0.03683722 0.10625607] [0.68431771 0.94434381 0.82884768] [0.31568229 0.05565619 0.82884768] [0.31568229 0.94434381 0.17115232] [0.68431771 0.05565619 0.17115232] [0.56568229 0.30565619 0.42115232] [0.93431771 0.19434381 0.42115232] [0.93431771 0.30565619 0.07884768] [0.56568229 0.19434381 0.07884768] [0.68431771 0.44434381 0.32884768] [0.31568229 0.55565619 0.32884768] [0.31568229 0.44434381 0.67115232] [0.68431771 0.55565619 0.67115232] [0.56568229 0.80565619 0.92115232] [0.93431771 0.69434381 0.92115232] [0.93431771 0.80565619 0.57884768] [0.56568229 0.69434381 0.57884768] [0.18431771 0.94434381 0.32884768] [0.81568229 0.05565619 0.32884768] [0.81568229 0.94434381 0.67115232] [0.18431771 0.05565619 0.67115232] [0.06568229 0.30565619 0.92115232] [0.43431771 0.19434381 0.92115232] [0.43431771 0.30565619 0.57884768] [0.06568229 0.19434381 0.57884768] [0.18431771 0.44434381 0.82884768] [0.81568229 0.55565619 0.82884768] [0.81568229 0.44434381 0.17115232] [0.18431771 0.55565619 0.17115232] [0.06568229 0.80565619 0.42115232] [0.43431771 0.69434381 0.42115232] [0.43431771 0.80565619 0.07884768] [0.06568229 0.69434381 0.07884768] [0.5661027 0.21151642 0.64862659] [0.4338973 0.78848358 0.64862659] [0.4338973 0.21151642 0.35137341] [0.5661027 0.78848358 0.35137341] [0.6838973 0.03848358 0.60137341] [0.8161027 0.46151642 0.60137341] [0.8161027 0.03848358 0.89862659] [0.6838973 0.46151642 0.89862659] [0.5661027 0.71151642 0.14862659] [0.4338973 0.28848358 0.14862659] [0.4338973 0.71151642 0.85137341] [0.5661027 0.28848358 0.85137341] [0.6838973 0.53848358 0.10137341] [0.8161027 0.96151642 0.10137341] [0.8161027 0.53848358 0.39862659] [0.6838973 0.96151642 0.39862659] [0.0661027 0.21151642 0.14862659] [0.9338973 0.78848358 0.14862659] [0.9338973 0.21151642 0.85137341] [0.0661027 0.78848358 0.85137341] [0.1838973 0.03848358 0.10137341] [0.3161027 0.46151642 0.10137341] [0.3161027 0.03848358 0.39862659] [0.1838973 0.46151642 0.39862659] [0.0661027 0.71151642 0.64862659] [0.9338973 0.28848358 0.64862659] [0.9338973 0.71151642 0.35137341] [0.0661027 0.28848358 0.35137341] [0.1838973 0.53848358 0.60137341] [0.3161027 0.96151642 0.60137341] [0.3161027 0.53848358 0.89862659] [0.1838973 0.96151642 0.89862659]] cellpar = Cell([21.37446890438678, 3.1743704588128967, 37.96437079957558]) forces = [[-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902412e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082383e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082383e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082383e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082383e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082383e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082383e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 5.05441834e-10] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581193e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09]] stress = [-2.45342268e-10 -3.59722503e-10 4.10092015e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.4040113954274617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF128_70_4h, while relaxed is A_cI2_229_a. Skipping parameter set 1. Prototype label changed during relaxation: test template prototype is A_oF128_70_4h, while relaxed is A_cI2_229_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3